import os
import cantera as ct
import numpy as np
%matplotlib inline
from matplotlib import pyplot as plt
import re
model_name = 'butanol'
isomer = 'n'
fuel = isomer+'c4h9oh'
cantera_file_name = model_name+'.original.cti'
cantera_files_directory = 'CanteraFiles'
cantera_file_path = os.path.join(cantera_files_directory,cantera_file_name)
print(cantera_file_path)
assert os.path.exists(cantera_file_path)
original = ct.Solution(cantera_file_path)
CanteraFiles/butanol.original.cti **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953
# Find the butanol isomers
for species in original.species():
if species.composition == {'C':4, 'H':10, 'O':1}:
print (species.name)
nc4h9oh sc4h9oh tc4h9oh ic4h9oh
phi = 1.0
temperature = 353 # K
pressure = 1 * ct.one_atm
print "T = {} K".format(temperature)
print "P = {} Pa".format(pressure)
original.set_equivalence_ratio(phi, fuel, 'O2:1.0, N2:3.76')
original.mole_fraction_dict()
original.TP = (temperature,pressure)
original()
T = 353 K P = 101325.0 Pa gas: temperature 353 K pressure 101325 Pa density 1.04889 kg/m^3 mean mol. weight 30.3823 amu 1 kg 1 kmol ----------- ------------ enthalpy -2.4781e+05 -7.529e+06 J internal energy -3.4441e+05 -1.046e+07 J entropy 6940.8 2.109e+05 J/K Gibbs function -2.6979e+06 -8.197e+07 J heat capacity c_p 1072.4 3.258e+04 J/K heat capacity c_v 798.71 2.427e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.202977 0.213777 -26.3162 n2 0.763194 0.70369 -23.3627 nc4h9oh 0.0338295 0.0825329 -140.595 [ +428 minor] 0 0
# Domain width in metres
width = 0.015
# Create the flame object
flame = ct.FreeFlame(original, width=width)
# Define tolerances for the solver
# (these are used throughout the notebook)
refine_criteria = {'ratio':3, 'slope': 0.1, 'curve': 0.1}
#refine_criteria = {'ratio':2, 'slope': 0.05, 'curve': 0.05}
flame.set_refine_criteria(**refine_criteria)
# Define logging level
loglevel = 1
# Solving this every time you run the notebook is a waste of time
# so we load the solution if it exists.
flame_solution_file = 'example-butanol-flame.xml'
if os.path.exists(flame_solution_file):
flame.restore(flame_solution_file)
else:
flame.solve(loglevel=loglevel, auto=True)
flame.save(flame_solution_file)
Su0 = flame.u[0]
print("Flame Speed is: {:.2f} cm/s".format(Su0*100))
Grid contains 188 points. Importing datasets: axial velocity radial velocity temperature lambda h h2 o o2 oh oh* h2o n2 ho2 h2o2 ar co co2 ch2o hco ho2cho hcoh o2cho hocho ocho hoch2o2h hoch2o2 och2o2h hoch2o ch3oh ch2oh ch3o ch3o2h ch3o2 ch4 ch3 ch2 ch2(s) c ch ch* c2h6 c2h5 c2h4 c2h3 c2h2 c2h ch3cho c2h3oh c2h2oh ch3co ch2cho o2ch2cho ho2ch2co ch2co hcco hccoh ch3co3h ch3co3 ch3co2 c2h5oh c2h5o pc2h4oh sc2h4oh o2c2h4oh c2h5o2h c2h5o2 c2h4o2h c2h4o1-2 c2h3o1-2 ch3coch3 ch3coch2 ch3coch2o2 c2h3cho c2h3co c2h5cho c2h5co ch3och3 ch3och2 ch3och2o2 ch2och2o2h ch3och2o2h ch3och2o o2ch2och2o2h ho2ch2ocho och2ocho hoch2oco ch3ocho ch3oco ch2ocho he c3h8 ic3h7 nc3h7 c3h6 c3h5-a c3h5-s c3h5-t c3h4-p c3h4-a c3h3 c3h5o c3h6ooh1-2 c3h6ooh1-3 c3h6ooh2-1 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h6ooh2-2 nc3h7o2h ic3h7o2h nc3h7o2 ic3h7o2 nc3h7o ic3h7o c3h6o1-2 c3h6o1-3 c3ket12 c3ket13 c3ket21 c3h51-2,3ooh c3h52-1,3ooh c3h6oh hoc3h6o2 ch3chco ac3h5ooh c2h3ooh cc3h4 h2cc c4h10 c4h8-1 c4h8-2 pc4h9 sc4h9 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h72-2 c4h6 pc4h9o2h sc4h9o2h pc4h9o2 sc4h9o2 pc4h9o sc4h9o c4h7o c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 pc4h8oh sc4h8oh c4h8oh-1o2 c4h8oh-2o2 c4h8ooh1-1 c4h8ooh1-2 c4h8ooh1-3 c4h8ooh1-4 c4h8ooh2-1 c4h8ooh2-2 c4h8ooh2-3 c4h8ooh2-4 c4h8ooh1-2o2 c4h8ooh1-3o2 c4h8ooh1-4o2 c4h8ooh2-1o2 c4h8ooh2-3o2 c4h8ooh2-4o2 nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket23 nc4ket24 c2h5coch3 c2h5coch2 ch2ch2coch3 ch3chcoch3 c2h3coch3 ch3choococh3 ch2choohcoch3 nc3h7cho nc3h7co c3h6cho-1 c3h6cho-2 c3h6cho-3 c2h5chco sc3h5cho sc3h5co ch2ch2cho ic4h10 ic4h9 tc4h9 ic4h8 ic4h7 tc4h9o2 ic4h9o2 tc4h8o2h-i ic4h8o2h-i ic4h8o2h-t ic4h8o cc4h8o ic4h9o tc4h9o ic4h9o2h tc4h9o2h ic4h7o ic4h8oh io2c4h8oh ic3h7cho tc3h6cho ic3h7co ic3h6cho tc4h8ooh-io2 ic4h8ooh-io2 ic4h8ooh-to2 ic4ketii ic4ketit ic4h7oh ic4h6oh ic3h5cho ic3h5co tc3h6ocho ic3h6co ic4h7ooh tc3h6ohcho tc3h6oh ic3h5oh tc3h6o2cho tc3h6o2hco ic3h5o2hcho ch2cch2oh tc4h8cho o2c4h8cho o2hc4h8co c3h5oh tic4h7q2-i iic4h7q2-t iic4h7q2-i ch2o2h c4h4 c4h3-i c4h3-n c4h612 c4h2 c4h5-i c4h5-n ch3chchco ch2chchcho c4h6o25 c2h3choch2 c4h5-2 c4h6-2 c4h6o23 ch3chchcho c4h4o h2c4o nc4h9oh c4h8oh-1 c4h8oh-2 c4h8oh-3 c4h8oh-4 c4h6oh1-32 c4h7oh1-1 c4h6oh1-13 c4h5oh-13 c4h7oh2-1 c4h7oh1-4 sc4h9oh sc4h8ohm sc4h8oh-1 sc4h8oh-2 sc4h8oh-3 tc4h9oh tc4h8oh ic4h9oh ic4h8oh-1 ic4h8oh-2 ic4h8oh-3 ic3h6oh c3h6oh-1 c4h7oh2-2 c4h7oh1-2 c4h7oh1-3 ch3chchoh c3h6oh-2 ic3h6choh ic3h5ch2oh c4h8oh-3o2 c4h8oh-4o2 c4h7oh-1ooh-2 c4h7oh-1ooh-3 c4h7oh-1ooh-4 c4h7oh-2ooh-4 c4h7oh-2ooh-3 c4h7oh-2ooh-1 c4h7oh-3ooh-1 c4h7oh-3ooh-4 c4h7oh-3ooh-2 c4h7oh-4ooh-3 c4h7oh-4ooh-2 c4h7oh-4ooh-1 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8oh-1o2h c4h8oh-2o2h c4h8oh-3o2h c4h8oh-4o2h c4h8oh-1o c4h8oh-2o c4h8oh-3o c4h8oh-4o hoch2cho hoch2co hoc2h4cho hoc2h4co ic4h8oh-1o2 ic4h8oh-2o2 ic4h8oh-3o2 ic4h7oh-1ooh-2 ic4h7oh-1ooh-3 ic4h7oh-2ooh-3 ic4h7oh-2ooh-1 ic4h7oh-3ooh-1 ic4h7oh-3ooh-2 ic4h7oh-3ooh-3 ic4h7oh-1ooh-2o2 ic4h7oh-1ooh-3o2 ic4h7oh-2ooh-1o2 ic4h7oh-2ooh-3o2 ic4h7oh-3ooh-1o2 ic4h7oh-3ooh-2o2 ic4h7oh-3ooh-3o2 ic4ohket1-2 ic4ohket1-3 ic4ohket3-1 ic4ohket3-2 ic4ohket3-3 ic4h7oho1-2 ic4h7oho1-3 ic4h7oho2-3 ic4h7oho3-3 ic4h8oh-1o2h ic4h8oh-2o2h ic4h8oh-3o2h ic4h8oh-1o ic4h8oh-2o ic4h8oh-3o tc4h8oh-o2 tc4h7oh-ooh tc4h8o-ooh tc4h7oh-ooh-o2 tc4ohket tc4h7oho tc4h8oh-o2h tc4h8oh-o sc4h8oh-1o2 sc4h8oh-2o2 sc4h8oh-3o2 sc4h8oh-mo2 sc4h7oh-1ooh-2 sc4h7oh-1ooh-3 sc4h7oh-1ooh-m sc4h7oh-2ooh-m sc4h7oh-2ooh-3 sc4h7oh-2ooh-1 sc4h7oh-3ooh-1 sc4h7oh-3ooh-m sc4h7oh-3ooh-2 sc4h7oh-mooh-3 sc4h7oh-mooh-2 sc4h7oh-mooh-1 sc4h7oh-1ooh-2o2 sc4h7oh-1ooh-3o2 sc4h7oh-1ooh-mo2 sc4h7oh-2ooh-1o2 sc4h7oh-2ooh-3o2 sc4h7oh-2ooh-mo2 sc4h7oh-3ooh-1o2 sc4h7oh-3ooh-2o2 sc4h7oh-3ooh-mo2 sc4h7oh-mooh-1o2 sc4h7oh-mooh-2o2 sc4h7oh-mooh-3o2 sc4ohket2-1 sc4ohket2-3 sc4ohket2-m sc4ohket3-1 sc4ohket3-2 sc4ohket3-m sc4ohketm-1 sc4ohketm-2 sc4ohketm-3 sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1o2h sc4h8oh-2o2h sc4h8oh-3o2h sc4h8oh-mo2h sc4h8oh-1o sc4h8oh-2o sc4h8oh-3o sc4h8oh-mo Flame Speed is: 48.62 cm/s
Compare that with Sarathy's Figure 4a, which reports $S_u^0 \sim 49$ cm/s at 353 K, 1 atm, $\phi$=1.0.
And plot some figures just to check things look sensible.
%%script false # kills this cell
plt.rcParams['axes.labelsize'] = 14
plt.rcParams['xtick.labelsize'] = 12
plt.rcParams['ytick.labelsize'] = 12
plt.rcParams['legend.fontsize'] = 10
plt.rcParams['figure.figsize'] = (8,6)
# Get the best of both ggplot and seaborn
plt.style.use('ggplot')
plt.style.use('seaborn-deep')
plt.rcParams['figure.autolayout'] = True
plt.figure()
plt.plot(flame.grid*100, flame.T, '-o')
plt.xlabel('Distance (cm)')
plt.ylabel('Temperature (K)');
# look up species indices
i_fuel = original.species_index(fuel)
i_co2 = original.species_index('co2')
i_h2o = original.species_index('h2o')
# Extract concentration data
X_FUEL = flame.X[i_fuel]
X_CO2 = flame.X[i_co2]
X_H2O = flame.X[i_h2o]
plt.figure()
plt.plot(flame.grid*100, X_FUEL, '-o', label=isomer+r'-$C_{4}H_{9}OH$')
plt.plot(flame.grid*100, X_CO2, '-s', label=r'$CO_{2}$')
plt.plot(flame.grid*100, X_H2O, '-<', label=r'$H_{2}O$')
plt.legend(loc=2)
plt.xlabel('Distance (cm)')
plt.ylabel('MoleFractions');
def calculate_flame_speed(cantera_file_path,
phi=1.0,
temperature=353.,
pressure=101325., # Pascal
fuel = 'nc4h9oh',):
"""
Calculate the flame speed in m/s.
Premixed with synthetic air (21%O2/79%N2).
Returns the flame speed, and a list of the grid size statistics used to solve it.
"""
# to speed things up for testing the plotting:
# return (1-(phi-1)**2)*50
print "T = {} K".format(temperature)
print "P = {} Pa".format(pressure)
model = ct.Solution(cantera_file_path)
model.set_equivalence_ratio(phi, fuel, 'O2:1.0, N2:3.76')
model.mole_fraction_dict()
model.TP = (temperature, pressure)
model()
# Create the flame object
flame = ct.FreeFlame(model, width=width)
# Define tolerances for the solver
flame.set_refine_criteria(**refine_criteria)
try:
flame.solve(loglevel=loglevel, auto=True) # or loglevel=0 for quieter
except ct.CanteraError as e:
print e
Su0 = np.nan
else:
Su0 = flame.u[0]
print("Flame Speed is: {:.2f} cm/s with roaming".format(Su0*100))
return Su0, flame.grid_size_stats
import hashlib, json
cache_filename = 'flamespeedcache.json'
def get_flame_speed(cantera_file_path,
phi=1.0,
temperature=353.,
pressure=101325.,
fuel = fuel,
alpha = None):
cti_file_hash = hashlib.sha256(open(cantera_file_path, 'rb').read()).hexdigest()[:32]
try:
cache = json.load(open(cache_filename, 'r'))
except (IOError, ValueError):
cache = []
query = {'cantera_file_path': cantera_file_path,
'cti_file_hash': cti_file_hash,
'phi': phi,
'temperature': temperature,
'pressure': pressure,
'fuel': fuel,
}
query.update(refine_criteria)
for entry in cache:
entry['grid_size_stats'] = tuple(entry['grid_size_stats'])
if set(query.items()).issubset(set(entry.items())):
print "Found result in cache"
print "Flame speed = {:.2f} cm/s".format(entry['flame_speed']*100.)
print "Resolved on {} grid points".format(entry['grid_size_stats'][-1])
return entry['flame_speed']
flame_speed, grid_size_stats = calculate_flame_speed(cantera_file_path,
phi=phi,
temperature=temperature,
pressure=pressure,
fuel=fuel)
query['flame_speed'] = flame_speed
query['alpha'] = alpha
query['grid_size_stats'] = grid_size_stats
cache = json.load(open(cache_filename, 'r'))
cache.append(query)
json.dump(cache, open(cache_filename, 'w'), indent=2)
return flame_speed
cantera_file_name = model_name+'.original.cti'
cantera_files_directory = 'CanteraFiles'
cantera_file_path = os.path.join(cantera_files_directory,cantera_file_name)
print(cantera_file_path)
assert os.path.exists(cantera_file_path)
CanteraFiles/butanol.original.cti
get_flame_speed(cantera_file_path,
phi=1,
temperature=353.,
pressure=101325.,
fuel = fuel,)
Found result in cache Flame speed = 48.62 cm/s Resolved on 190 grid points
0.4861976626344352
temperatures = [300, 600, 900]
pressure_atm = 1
phis = [0.5, 0.8, 1.0, 1.1, 1.2, 1.3, 1.5, 2.0]
def find_original_speeds(pressure_atm=1.0):
"""
Find the original model flame speeds at the given pressure (in atm)
"""
speeds_by_temperature = dict()
for temperature in temperatures:
speeds = np.zeros_like(phis)
for i, phi in enumerate(phis):
Su = get_flame_speed(cantera_file_path,
phi=phi,
temperature=temperature,
pressure=pressure_atm * 101325.,
fuel = fuel)
speeds[i] = Su
speeds_by_temperature[temperature] = speeds
return speeds_by_temperature
original_speeds = find_original_speeds(pressure_atm=pressure_atm)
Found result in cache Flame speed = 6.95 cm/s Resolved on 141 grid points Found result in cache Flame speed = 28.50 cm/s Resolved on 179 grid points Found result in cache Flame speed = 37.83 cm/s Resolved on 188 grid points Found result in cache Flame speed = 39.19 cm/s Resolved on 184 grid points Found result in cache Flame speed = 37.60 cm/s Resolved on 188 grid points T = 300 K P = 101325.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 300 K pressure 101325 Pa density 1.25204 kg/m^3 mean mol. weight 30.8217 amu 1 kg 1 kmol ----------- ------------ enthalpy -3.8625e+05 -1.19e+07 J internal energy -4.6717e+05 -1.44e+07 J entropy 6731.3 2.075e+05 J/K Gibbs function -2.4056e+06 -7.415e+07 J heat capacity c_p 1061.4 3.272e+04 J/K heat capacity c_v 791.68 2.44e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.200938 0.208612 -26.2785 n2 0.755526 0.686688 -23.3256 nc4h9oh 0.0435365 0.1047 -156.699 [ +428 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.063e-05 4.889 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.208e-05 5.638 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.711e-05 6.134 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3 c3h6ooh1-3o2 c3h6ooh2-1 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7o c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3 c4h8ooh1-3o2 c4h8ooh1-4o2 c4h8ooh2-3o2 c4h8ooh2-4 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchoh ch3chco ch3chcoch3 ch3cho ch3choococh3 ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och2o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2ch2co ho2ch2ocho ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho ic3h5ch2oh ic3h5oh ic3h6choh ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7oho1-3 ic4h8 ic4h8o ic4h9o2 ic4h9o2h ic4h9oh ic4ketii n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket23 nc4ket24 o o2 o2c2h4oh o2ch2cho o2ch2och2o2h o2cho oh pc2h4oh pc4h9 pc4h9o2 pc4h9o2h sc2h4oh sc3h5cho sc3h5co sc4h7oh-2ooh-1o2 sc4h7oh-2ooh-3o2 sc4h7oh-2ooh-mo2 sc4h7oh-mooh-1o2 sc4h7oh-mooh-2o2 sc4h7oh-mooh-3o2 sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1o2 sc4h8oh-2 sc4h8oh-2o2 sc4h8oh-2o2h sc4h8oh-3o2 sc4h8oh-3o2h sc4h8oh-mo2 sc4h8oh-mo2h sc4h9 sc4h9o2 sc4h9o2h sc4h9oh sc4ohket2-3 sc4ohket2-m sc4ohketm-2 tc4h9o2 tc4h9o2h u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.813e-06 5.964 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.805e-05 5.182 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001081 5.158 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0003079 4.771 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0007794 4.28 Attempt Newton solution of steady-state problem... success. Problem solved on [16] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 3 4 5 6 7 8 9 10 12 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2 c3h6ooh1-2o2 c3h6ooh1-3 c3h6ooh1-3o2 c3h6ooh2-1 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7o c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3 c4h8ooh1-3o2 c4h8ooh1-4o2 c4h8ooh2-3o2 c4h8ooh2-4 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3choococh3 ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2 ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2ch2co ho2ch2ocho ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h8 ic4h9o2 ic4h9o2h ic4h9oh ic4ketii n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket23 nc4ket24 o o2 o2c2h4oh o2ch2cho o2ch2och2o2h o2cho oh pc2h4oh pc4h9 pc4h9o2 pc4h9o2h sc2h4oh sc3h5cho sc3h5co sc4h7oh-2ooh-1o2 sc4h7oh-2ooh-3o2 sc4h7oh-2ooh-mo2 sc4h7oh-3ooh-1o2 sc4h7oh-mooh-1o2 sc4h7oh-mooh-2o2 sc4h7oh-mooh-3o2 sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1o2 sc4h8oh-2 sc4h8oh-2o2 sc4h8oh-2o2h sc4h8oh-3o2 sc4h8oh-3o2h sc4h8oh-mo2 sc4h8oh-mo2h sc4h8ohm sc4h9 sc4h9o2 sc4h9o2h sc4h9oh sc4ohket2-3 sc4ohket2-m sc4ohketm-2 tc4h9o2 tc4h9o2h u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001709 4.803 Attempt Newton solution of steady-state problem... success. Problem solved on [25] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 4 5 6 7 8 9 10 11 12 13 14 15 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh1-4o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8oh ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket23 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 pc4h9o2h sc2h4oh sc3h5cho sc3h5co sc4h7oh-2ooh-3o2 sc4h7oh-mooh-1o2 sc4h7oh-mooh-2o2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-2o2h sc4h8oh-3o2 sc4h8oh-mo2 sc4h8oh-mo2h sc4h9 sc4h9o2 sc4h9o2h sc4h9oh sc4ohketm-2 tc3h6oh tc4h9 tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.531e-05 5.285 Attempt Newton solution of steady-state problem... success. Problem solved on [37] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h8oh ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket23 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 pc4h9o2h sc2h4oh sc3h5cho sc3h5co sc4h7oh-mooh-2o2 sc4h7oho1-m sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h8oh-mo2h sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc3h6oh tc4h9 tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [52] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h7oho2-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [70] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4ohket1-2 c4ohket1-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket4-1 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9oh tc4h9 tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [97] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 to resolve c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh-1 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket2-4 c4ohket3-1 c4ohket4-2 ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 h h2 h2c4o h2cc h2o2 hcco hccoh hco hcoh ho2 hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2c2h4oh o2ch2cho o2cho pc2h4oh pc4h9o2 sc2h4oh sc4h8oh-mo2 sc4h9o2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [135] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 to resolve c2h3 c2h5 c2h5coch3 c2h5o2 c3h5-a c3h5-t c3h5o c3h5oh c4h4 c4h5-2 c4h6 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-3 c4h7oh1-4 c4h7oho2-4 c4h8-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4ohket1-3 c4ohket3-1 ch2cho ch2ocho ch2oh ch3chchoh ch3coch2 ch3coch2o2 ch3o2 ch3o2h ho2 ic3h7 ic3h7o2 nc3h7 nc3h7o2 nc4ket12 nc4ket13 nc4ket14 o2c2h4oh o2ch2cho sc4h9o2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [176] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 54 55 56 57 60 61 62 63 64 65 66 to resolve c4h8oh-2 c4h8oh-3 c4h8oh-3o2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [187] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 32.80 cm/s with roaming T = 300 K P = 101325.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 300 K pressure 101325 Pa density 1.26374 kg/m^3 mean mol. weight 31.1098 amu 1 kg 1 kmol ----------- ------------ enthalpy -4.3886e+05 -1.365e+07 J internal energy -5.1904e+05 -1.615e+07 J entropy 6707.3 2.087e+05 J/K Gibbs function -2.4511e+06 -7.625e+07 J heat capacity c_p 1068.2 3.323e+04 J/K heat capacity c_v 800.96 2.492e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.199601 0.205305 -26.2852 n2 0.750499 0.675802 -23.3323 nc4h9oh 0.0499002 0.118893 -156.563 [ +428 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.797e-05 4.175 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0004325 4.854 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.165e-05 6.377 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 8.22e-05 5.268 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.001053 4.354 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0006666 5.121 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.007592 3.288 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 7 to resolve T ac3h5ooh c c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket2-1 c4ohket2-4 c4ohket3-1 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.594e-05 5.693 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0005767 4.142 Attempt Newton solution of steady-state problem... success. Problem solved on [17] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 to resolve T ac3h5ooh c c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket2-1 c4ohket2-4 c4ohket3-1 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho2-3 sc4h9o2 sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001139 5.414 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.001946 3.874 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.004926 3.427 Attempt Newton solution of steady-state problem... success. Problem solved on [33] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 6 7 8 9 10 11 12 13 14 15 16 17 18 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [46] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h8oh-mo2 sc4h9o2 sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [62] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket2-4 c4ohket3-1 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9o2 sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [89] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 62 to resolve c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6ooh1-3o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h71-3 c4h71-4 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4ohket1-3 c4ohket3-1 ch2 ch2(s) ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 h h2 h2c4o h2cc h2o2 hcco hccoh hco hcoh ho2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9o2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [124] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 to resolve c2h3 c2h3oh c2h5 c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h8 c4h10 c4h3-i c4h4 c4h5-2 c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h8-1 c4h8-2 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4o2 c4ohket1-3 c4ohket3-1 ch2cho ch2co ch2o ch2ocho ch2oh ch3chchcho ch3chchoh ch3chco ch3cho ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3oh hcco hco ho2 hocho ic3h5oh ic3h7 ic3h7o2 ic4h8 nc3h7 nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [162] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 44 45 46 47 49 50 to resolve c4h8oh-3o2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [168] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 17.23 cm/s with roaming T = 300 K P = 101325.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 300 K pressure 101325 Pa density 1.29233 kg/m^3 mean mol. weight 31.8136 amu 1 kg 1 kmol ----------- ------------ enthalpy -5.6337e+05 -1.792e+07 J internal energy -6.4177e+05 -2.042e+07 J entropy 6649.7 2.116e+05 J/K Gibbs function -2.5583e+06 -8.139e+07 J heat capacity c_p 1084.3 3.449e+04 J/K heat capacity c_v 822.91 2.618e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.196335 0.197478 -26.3017 n2 0.73822 0.650041 -23.3488 nc4h9oh 0.065445 0.152481 -156.292 [ +428 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.594e-05 4.923 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0006487 4.517 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.007389 3.572 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 7 to resolve T ac3h5ooh c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h71-3 c4h71-4 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-4o2 c4ohket1-3 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc3h4 ch2 ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6co ic3h7 ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho2-m u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002563 4.573 Attempt Newton solution of steady-state problem... success. Problem solved on [17] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 to resolve T c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6ooh1-2o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 c4ohket2-4 c4ohket3-1 cc3h4 ch2 ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho2-3 sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002563 4.086 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.009853 2.587 Attempt Newton solution of steady-state problem... success. Problem solved on [33] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 to resolve T c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 c4ohket3-1 cc3h4 ch2 ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco ho2 ho2cho hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [57] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 43 44 45 46 47 to resolve T c2h2 c2h3 c2h3cho c2h3choch2 c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1o2 c4h8oh-2 c4h8oh-3o2 c4ohket1-3 ch2 ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7cho nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [85] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 to resolve c2h2 c2h3 c2h3cho c2h3choch2 c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h8 c4h10 c4h2 c4h3-i c4h4 c4h4o c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 ch2 ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3oh ch4 co h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco ho2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7cho nc4h9oh nc4ket13 o o2cho oh pc2h4oh sc2h4oh sc3h5cho ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [116] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 50 51 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 to resolve c2h3 c2h3cho c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h4-a c3h4-p c3h5-a c3h5-t c3h5oh c3h6 c3h6o1-2 c3h8 c4h10 c4h3-i c4h4 c4h4o c4h5-2 c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h8-1 c4h8-2 c4h8o1-2 ch2cho ch2co ch2o ch2oh ch3chchcho ch3chchoh ch3chco ch3cho ch3coch3 ch3o ch3oh ch4 h2c4o h2o2 hcco hccoh hco ho2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic4h10 ic4h8 nc4h9oh o o2cho ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [141] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 71 72 73 to resolve c4h7oh1-3 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [144] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 4.16 cm/s with roaming T = 600 K P = 101325.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 600 K pressure 101325 Pa density 0.601808 kg/m^3 mean mol. weight 29.6297 amu 1 kg 1 kmol ----------- ------------ enthalpy 1.6441e+05 4.871e+06 J internal energy -3959.3 -1.173e+05 J entropy 7572.6 2.244e+05 J/K Gibbs function -4.3791e+06 -1.298e+08 J heat capacity c_p 1120.3 3.319e+04 J/K heat capacity c_v 839.64 2.488e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.206469 0.222978 -26.9607 n2 0.776325 0.733979 -23.9896 nc4h9oh 0.0172058 0.0430427 -105.723 [ +428 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001709 4.781 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.001946 4.176 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 to resolve T ac3h5ooh c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-2ooh-1o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3o2 c4h8oh-4o2 c4ohket1-3 ch2 ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-m u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.594e-05 5.564 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.208e-05 5.675 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.001232 4.076 Attempt Newton solution of steady-state problem... success. Problem solved on [16] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 2 3 4 5 6 7 8 9 10 11 12 to resolve T ac3h5ooh c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh-2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 c4ohket2-1 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho2-m sc4h7oho3-m sc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001709 5.206 Attempt Newton solution of steady-state problem... success. Problem solved on [27] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 1 5 6 7 8 9 10 11 12 13 14 15 16 17 to resolve T ac3h5ooh c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-2 c4ohket1-3 c4ohket2-1 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh point 1 sc2h4oh sc3h5cho sc4h7oho1-m sc4h7oho2-m sc4h9o2 sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [41] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 to resolve T c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 c4ohket3-1 ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9o2 sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [59] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 to resolve T c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-2ooh-1o2 c4h7oh-3ooh-1o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 c4ohket3-1 ch2 ch2(s) ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6co ic3h7 ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [80] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 to resolve T c2h c2h2 c2h3 c2h3cho c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco ho2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h7 ic3h7o2 ic4h10 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc4h9oh nc4ket12 nc4ket13 o o2 o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc3h5cho u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [112] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 33 34 35 36 37 38 39 40 41 42 43 44 45 46 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 to resolve c2h c2h2 c2h3 c2h3cho c2h3oh c2h4 c2h5 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h8 c4h10 c4h2 c4h3-i c4h4 c4h5-2 c4h5oh-13 c4h6 c4h6-2 c4h612 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h8-1 c4h8-2 c4h8oh-1o2 c4h8oh-3o2 ch2cho ch2co ch2o ch2oh ch3 ch3chchoh ch3chco ch3cho ch3coch3 ch3o ch3o2 ch3oh hcco hco ho2 hocho ic3h5oh ic4h10 nc4h9oh nc4ket13 o2cho pc2h4oh ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [148] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 43.66 cm/s with roaming T = 600 K P = 101325.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 600 K pressure 101325 Pa density 0.611042 kg/m^3 mean mol. weight 30.0843 amu 1 kg 1 kmol ----------- ------------ enthalpy 82396 2.479e+06 J internal energy -83427 -2.51e+06 J entropy 7550 2.271e+05 J/K Gibbs function -4.4476e+06 -1.338e+08 J heat capacity c_p 1155.4 3.476e+04 J/K heat capacity c_v 879 2.644e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.20436 0.217365 -26.971 n2 0.768392 0.715501 -23.9999 nc4h9oh 0.027248 0.0671345 -105.263 [ +428 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.136e-05 5.882 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.027e-05 6.086 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 to resolve T ac3h5ooh c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h8oh ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc3h6ohcho tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.531e-05 5.772 Attempt Newton solution of steady-state problem... success. Problem solved on [16] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 3 4 5 6 7 8 9 10 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 cc4h8o ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h8oh ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 pc4h9o2h sc2h4oh sc3h5cho sc3h5co sc4h7oh-mooh-2o2 sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h8oh-2o2 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc3h6ohcho tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001139 5.325 Attempt Newton solution of steady-state problem... success. Problem solved on [24] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 5 6 7 8 9 10 11 12 13 14 15 to resolve T ac3h5ooh c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh1-4o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h8oh ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 pc4h9o2h sc2h4oh sc3h5cho sc3h5co sc4h7oh-mooh-2o2 sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h8oh-2o2 sc4h8oh-mo2 sc4h8ohm sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc3h6ohcho tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002563 4.417 Attempt Newton solution of steady-state problem... success. Problem solved on [35] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 4 8 9 10 11 12 13 14 15 16 17 18 19 21 22 to resolve T ac3h5ooh c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h8oh ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 point 4 sc2h4oh sc3h5cho sc4h7oho1-m sc4h7oho2-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc3h6oh tc4h9 tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [50] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 to resolve T ac3h5ooh c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9oh tc3h6oh tc4h9 tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [66] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 to resolve T c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket2-4 c4ohket3-1 c4ohket4-2 ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h8oh-mo2 sc4h9o2 sc4h9oh tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [90] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 to resolve c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6ooh1-3o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 c4ohket2-4 c4ohket3-1 c4ohket4-2 ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co h h2 h2c4o h2cc h2o2 hcco hccoh hco hcoh ho2 hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h7 ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9o2 sc4h9oh ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [126] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 to resolve c2h2 c2h3 c2h3oh c2h5 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h8 c4h10 c4h2 c4h3-i c4h4 c4h5-2 c4h5-n c4h5oh-13 c4h6 c4h612 c4h6oh1-13 c4h71-3 c4h71-4 c4h7oh-1ooh-3o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h8-1 c4h8-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4o2 c4ohket1-3 c4ohket3-1 ch2cho ch2co ch2ocho ch2oh ch3 ch3chchoh ch3chco ch3coch2 ch3coch2o2 ch3o2 ch3o2h h2cc hcco ho2 ic3h5oh ic3h7 ic3h7o2 ic4h10 nc3h7 nc3h7o2 nc4ket12 nc4ket13 nc4ket14 o2c2h4oh o2cho pc2h4oh sc4h9o2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [168] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 102.65 cm/s with roaming T = 600 K P = 101325.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 600 K pressure 101325 Pa density 0.617094 kg/m^3 mean mol. weight 30.3823 amu 1 kg 1 kmol ----------- ------------ enthalpy 29978 9.108e+05 J internal energy -1.3422e+05 -4.078e+06 J entropy 7535 2.289e+05 J/K Gibbs function -4.491e+06 -1.364e+08 J heat capacity c_p 1177.8 3.578e+04 J/K heat capacity c_v 904.16 2.747e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.202977 0.213777 -26.9778 n2 0.763194 0.70369 -24.0067 nc4h9oh 0.0338295 0.0825329 -105.047 [ +428 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.068e-05 6.115 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.014e-05 6.326 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h8oh ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h7oh-mooh-2o2 sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc3h6ohcho tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.531e-05 5.814 Attempt Newton solution of steady-state problem... success. Problem solved on [16] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 3 4 5 6 7 8 9 10 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h8oh ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 pc4h9o2h sc2h4oh sc3h5cho sc4h7oh-mooh-2o2 sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h8oh-2o2 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc3h6cho tc3h6ohcho tc4h9 tc4h9o2 tc4h9o2h tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.594e-05 5.332 Attempt Newton solution of steady-state problem... success. Problem solved on [24] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 6 7 8 9 10 11 12 13 14 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh1-4o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h8oh ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 pc4h9o2h sc2h4oh sc3h5cho sc3h5co sc4h7oh-mooh-2o2 sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h8oh-2o2 sc4h8oh-mo2 sc4h8oh-mo2h sc4h8ohm sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc3h6ohcho tc4h9 tc4h9o2 tc4h9o2h tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001709 4.344 Attempt Newton solution of steady-state problem... success. Problem solved on [33] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 7 8 9 10 11 12 13 14 15 16 17 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h8oh ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h7oh-mooh-2o2 sc4h7oho1-m sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc3h6oh tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [44] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h7oho2-m sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9oh tc3h6oh tc4h9 tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [60] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9oh tc4h9 tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [82] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 to resolve c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6ooh1-3o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket2-4 c4ohket3-1 c4ohket4-2 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co h h2 h2c4o h2cc h2o2 hcco hccoh hco hcoh ho2 hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9o2 sc4h9oh ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [117] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 74 75 76 to resolve c2h c2h2 c2h3 c2h3oh c2h4 c2h5 c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h8 c4h10 c4h2 c4h3-i c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oho1-3 c4h7oho2-4 c4h8-1 c4h8-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 c4ohket3-1 ch2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3coch2 ch3coch2o2 ch3coch3 ch3o2 ch3o2h h2cc hcco hccoh hco ho2 ic3h5oh ic3h7 ic3h7o2 ic4h10 ic4h7oh ic4h8 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o2c2h4oh o2cho pc2h4oh sc4h9o2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [162] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 43 44 45 46 47 48 49 50 51 52 53 54 55 56 to resolve c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [176] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 123.66 cm/s with roaming T = 600 K P = 101325.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 600 K pressure 101325 Pa density 0.620089 kg/m^3 mean mol. weight 30.5297 amu 1 kg 1 kmol ----------- ------------ enthalpy 4412 1.347e+05 J internal energy -1.5899e+05 -4.854e+06 J entropy 7527.5 2.298e+05 J/K Gibbs function -4.5121e+06 -1.378e+08 J heat capacity c_p 1188.8 3.629e+04 J/K heat capacity c_v 916.43 2.798e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.202293 0.212027 -26.9812 n2 0.76062 0.69793 -24.0101 nc4h9oh 0.037087 0.0900431 -104.955 [ +428 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.136e-05 6.189 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.52e-05 6.234 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h8oh ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h7oh-mooh-2o2 sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc3h6ohcho tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.898e-05 5.933 Attempt Newton solution of steady-state problem... success. Problem solved on [16] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 3 4 5 6 7 8 9 10 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h8oh ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 pc4h9o2h sc2h4oh sc3h5cho sc3h5co sc4h7oh-mooh-2o2 sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h8oh-2o2 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc3h6cho tc3h6ohcho tc4h9 tc4h9o2 tc4h9o2h tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.594e-05 5.126 Attempt Newton solution of steady-state problem... success. Problem solved on [24] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 6 7 8 9 10 11 12 13 14 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh1-4o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h8oh ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 pc4h9o2h sc2h4oh sc3h5cho sc3h5co sc4h7oh-mooh-2o2 sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h8oh-2o2 sc4h8oh-mo2 sc4h8oh-mo2h sc4h8ohm sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc3h6ohcho tc4h9 tc4h9o2 tc4h9o2h tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001709 4.343 Attempt Newton solution of steady-state problem... success. Problem solved on [33] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 7 8 9 10 11 12 13 14 15 16 17 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h8oh ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh oh* pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h7oh-mooh-2o2 sc4h7oho1-m sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc3h6oh tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [44] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h7oho2-m sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9oh tc4h9 tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [59] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9oh tc4h9 tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [81] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 to resolve c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6ooh1-3o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket2-4 c4ohket3-1 c4ohket4-2 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co h h2 h2c4o h2cc h2o2 hcco hccoh hco hcoh ho2 hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9o2 sc4h9oh ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [117] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 73 74 75 76 to resolve c2h c2h2 c2h3 c2h3oh c2h4 c2h5 c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h8 c4h10 c4h2 c4h3-i c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-4 c4h8-1 c4h8-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 c4ohket3-1 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3coch2 ch3coch2o2 ch3coch3 ch3o2 ch3o2h ch3oh h2cc hcco hco ho2 hocho ic3h5oh ic3h7 ic3h7o2 ic4h10 ic4h7oh ic4h8 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o2c2h4oh o2cho pc2h4oh sc2h4oh sc4h9o2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [160] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 41 42 43 44 45 46 47 48 49 50 51 52 53 54 to resolve c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 o2c2h4oh ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [174] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 126.68 cm/s with roaming T = 600 K P = 101325.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 600 K pressure 101325 Pa density 0.623065 kg/m^3 mean mol. weight 30.6762 amu 1 kg 1 kmol ----------- ------------ enthalpy -20738 -6.362e+05 J internal energy -1.8336e+05 -5.625e+06 J entropy 7520.1 2.307e+05 J/K Gibbs function -4.5328e+06 -1.39e+08 J heat capacity c_p 1199.5 3.68e+04 J/K heat capacity c_v 928.5 2.848e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.201613 0.210305 -26.9845 n2 0.758065 0.692263 -24.0134 nc4h9oh 0.0403226 0.0974313 -104.871 [ +428 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.136e-05 6.37 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.027e-05 5.941 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-3 ic4h8 ic4h8o ic4h8oh ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h7oh-mooh-2o2 sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc3h6ohcho tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.797e-05 5.795 Attempt Newton solution of steady-state problem... success. Problem solved on [16] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 3 4 5 6 7 8 9 10 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 cc4h8o ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h8oh ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh oh* pc2h4oh pc4h9o2 pc4h9o2h sc2h4oh sc3h5cho sc3h5co sc4h7oh-mooh-2o2 sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h8oh-2o2 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc3h6cho tc3h6ohcho tc4h9 tc4h9o2 tc4h9o2h tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001139 5.127 Attempt Newton solution of steady-state problem... success. Problem solved on [24] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 6 7 8 9 10 11 12 13 14 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh1-4o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h8oh ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 pc4h9o2h sc2h4oh sc3h5cho sc3h5co sc4h7oh-mooh-2o2 sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h8oh-2o2 sc4h8oh-mo2 sc4h8oh-mo2h sc4h8ohm sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc3h6ohcho tc4h9 tc4h9o2 tc4h9o2h tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001709 4.293 Attempt Newton solution of steady-state problem... success. Problem solved on [33] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 7 8 9 10 11 12 13 14 15 16 17 18 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h8oh ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h7oho1-m sc4h7oho2-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc3h6oh tc4h9 tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [45] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h7oho2-m sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9oh tc3h6oh tc4h9 tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [61] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9oh tc4h9 tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [84] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 to resolve c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6ooh1-3o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4ohket1-2 c4ohket1-3 c4ohket2-4 c4ohket3-1 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co h h2 h2c4o h2cc h2o2 hcco hccoh hco hcoh ho2 hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9o2 sc4h9oh ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [120] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 to resolve c2h3 c2h3oh c2h4 c2h5 c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h8 c4h10 c4h2 c4h3-i c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oho1-3 c4h8-1 c4h8-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 c4ohket3-1 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3coch2 ch3coch2o2 ch3coch3 ch3o2 ch3o2h ch3oh h2cc hcco hco ho2 hocho ic3h5oh ic3h7 ic3h7o2 ic4h10 ic4h7oh ic4h8 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o2c2h4oh o2cho pc2h4oh sc2h4oh sc4h9o2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [160] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 41 42 43 44 45 46 47 48 49 50 51 52 53 115 116 to resolve c2h c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [175] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 123.88 cm/s with roaming T = 600 K P = 101325.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 600 K pressure 101325 Pa density 0.62602 kg/m^3 mean mol. weight 30.8217 amu 1 kg 1 kmol ----------- ------------ enthalpy -45484 -1.402e+06 J internal energy -2.0734e+05 -6.391e+06 J entropy 7512.7 2.316e+05 J/K Gibbs function -4.5531e+06 -1.403e+08 J heat capacity c_p 1210.1 3.73e+04 J/K heat capacity c_v 940.38 2.898e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.200938 0.208612 -26.9879 n2 0.755526 0.686688 -24.0168 nc4h9oh 0.0435365 0.1047 -104.794 [ +428 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.136e-05 6.63 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 6.082e-05 5.275 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 cc4h8o ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-3 ic4h8 ic4h8o ic4h8oh ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc3h6ohcho tc4h9 tc4h9o2 tc4h9o2h tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.797e-05 5.771 Attempt Newton solution of steady-state problem... success. Problem solved on [16] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 3 4 5 6 7 8 9 10 12 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 cc4h8o ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h8oh ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh oh* pc2h4oh pc4h9o2 pc4h9o2h sc2h4oh sc3h5cho sc3h5co sc4h7oh-mooh-2o2 sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h8oh-2o2 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc3h6cho tc3h6ohcho tc4h9 tc4h9o2 tc4h9o2h tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001139 5.189 Attempt Newton solution of steady-state problem... success. Problem solved on [25] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 5 6 7 8 9 10 11 12 13 14 15 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h8oh ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 pc4h9o2h sc2h4oh sc3h5cho sc3h5co sc4h7oh-mooh-2o2 sc4h7oho1-2 sc4h7oho1-m sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h8oh-2o2 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001709 4.343 Attempt Newton solution of steady-state problem... success. Problem solved on [36] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 4 8 9 10 11 12 13 14 15 16 17 18 19 21 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h8oh ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 point 4 sc2h4oh sc3h5cho sc4h7oho2-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc3h6oh tc4h9 tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [50] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9oh tc3h6oh tc4h9 tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [67] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket2-4 c4ohket3-1 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h8oh-mo2 sc4h9o2 sc4h9oh tc4h9 tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [92] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 to resolve c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6ooh1-3o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4ohket1-2 c4ohket1-3 c4ohket2-4 c4ohket3-1 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co h h2 h2c4o h2cc h2o2 hcco hccoh hco hcoh ho2 hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9o2 sc4h9oh ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [130] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 to resolve c2h3 c2h3oh c2h5 c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h8 c4h10 c4h3-i c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6oh1-13 c4h71-3 c4h71-4 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oho1-3 c4h8-1 c4h8-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4o2 c4ohket1-3 c4ohket3-1 ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3coch2 ch3coch2o2 ch3coch3 ch3o2 ch3o2h h2cc hco ho2 ic3h5oh ic3h7 ic3h7o2 ic4h10 ic4h7oh ic4h8 nc3h7 nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o2c2h4oh o2cho pc2h4oh sc2h4oh sc4h9o2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [173] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 45 46 47 48 52 53 to resolve c4h8oh-3 c4h8oh-3o2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [179] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 114.90 cm/s with roaming T = 600 K P = 101325.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 600 K pressure 101325 Pa density 0.631871 kg/m^3 mean mol. weight 31.1098 amu 1 kg 1 kmol ----------- ------------ enthalpy -93798 -2.918e+06 J internal energy -2.5415e+05 -7.907e+06 J entropy 7498.1 2.333e+05 J/K Gibbs function -4.5927e+06 -1.429e+08 J heat capacity c_p 1230.8 3.829e+04 J/K heat capacity c_v 963.57 2.998e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.199601 0.205305 -26.9946 n2 0.750499 0.675802 -24.0235 nc4h9oh 0.0499002 0.118893 -104.658 [ +428 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.898e-05 6.64 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 6.082e-05 5.084 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 cc4h8o ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-3 ic4h8 ic4h8o ic4h8oh ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.594e-05 6.044 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.001946 3.587 Attempt Newton solution of steady-state problem... success. Problem solved on [16] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 3 4 5 6 7 8 9 10 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 cc4h8o ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h8oh ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc3h6ohcho tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001709 4.642 Attempt Newton solution of steady-state problem... success. Problem solved on [24] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 4 5 6 7 8 9 10 11 12 13 14 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h7oho1-m sc4h7oho2-m sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001709 4.381 Attempt Newton solution of steady-state problem... success. Problem solved on [35] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket2-1 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h8oh-mo2 sc4h9o2 sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [49] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4ohket1-2 c4ohket1-3 c4ohket2-4 c4ohket3-1 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9o2 sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [70] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh-2 c3h6ooh1-3o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 c4ohket3-1 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9o2 sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [99] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 to resolve c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oho1-3 c4h7oho1-4 c4h7oho2-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 c4ohket3-1 ch2 ch2(s) ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 h h2 h2c4o h2cc h2o2 hcco hccoh hco ho2 hocho ic3h5ch2oh ic3h5oh ic3h7 ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2c2h4oh o2cho pc2h4oh sc2h4oh sc4h9o2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [140] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 to resolve c2h5 c2h5cho c2h5coch3 c2h5o2 c3h5-a c3h5-s c3h5-t c3h5oh c4h4 c4h5-2 c4h5oh-13 c4h6 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h8-2 c4h8oh-1o2 c4h8oh-2o2 c4h8oh-3o2 c4h8oh-4o2 ch2cho ch2oh ch3chchoh ch3coch3 ch3o2 ho2 ic3h5oh nc4ket13 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [173] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 80.90 cm/s with roaming T = 600 K P = 101325.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 600 K pressure 101325 Pa density 0.646165 kg/m^3 mean mol. weight 31.8136 amu 1 kg 1 kmol ----------- ------------ enthalpy -2.0814e+05 -6.622e+06 J internal energy -3.6495e+05 -1.161e+07 J entropy 7462.6 2.374e+05 J/K Gibbs function -4.6857e+06 -1.491e+08 J heat capacity c_p 1279.8 4.071e+04 J/K heat capacity c_v 1018.4 3.24e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.196335 0.197478 -27.0111 n2 0.73822 0.650041 -24.04 nc4h9oh 0.065445 0.152481 -104.387 [ +428 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001139 4.71 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001442 5.467 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.001642 4.412 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 7 to resolve T ac3h5ooh c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 c4ohket2-4 c4ohket3-1 cc3h4 ch2 ch2(s) ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001709 5.464 Attempt Newton solution of steady-state problem... success. Problem solved on [17] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 to resolve T ac3h5ooh c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h71-3 c4h71-4 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 c4ohket3-1 cc3h4 ch2 ch2(s) ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 ic4h8o n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001709 4.999 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.004379 3.595 Attempt Newton solution of steady-state problem... success. Problem solved on [32] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 to resolve T c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh-2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0003844 4.339 Attempt Newton solution of steady-state problem... success. Problem solved on [51] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 to resolve T c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h8 c3ket13 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4ohket1-3 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [80] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 to resolve T c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1o2 c4h8oh-2 c4h8oh-3o2 cc3h4 ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7cho nc4h9oh nc4ket13 o o2 o2cho oh pc2h4oh sc2h4oh sc3h5cho u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [112] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 30 31 32 33 34 35 36 37 38 39 40 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 to resolve c2h c2h2 c2h3 c2h3cho c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h8 c4h10 c4h2 c4h3-i c4h4 c4h4o c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h8-1 c4h8-2 c4h8o1-2 ch2 ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3coch3 ch3o ch3o2 ch3oh h h2c4o h2cc h2o2 hcco hccoh hco ho2 hocho ic3h5ch2oh ic3h5oh ic4h10 ic4h8 nc4h9oh o o2cho oh pc2h4oh ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [151] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 101 102 to resolve o ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [153] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 22.90 cm/s with roaming T = 900 K P = 101325.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 900 K pressure 101325 Pa density 0.401205 kg/m^3 mean mol. weight 29.6297 amu 1 kg 1 kmol ----------- ------------ enthalpy 5.1544e+05 1.527e+07 J internal energy 2.6289e+05 7.789e+06 J entropy 8045.7 2.384e+05 J/K Gibbs function -6.7257e+06 -1.993e+08 J heat capacity c_p 1217.4 3.607e+04 J/K heat capacity c_v 936.8 2.776e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.206469 0.222978 -27.8639 n2 0.776325 0.733979 -24.8504 nc4h9oh 0.0172058 0.0430427 -92.1668 [ +428 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 9.492e-06 6.016 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001622 4.83 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 to resolve T c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-4 c4h8oh-4o2 ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001139 4.922 Attempt Newton solution of steady-state problem... success. Problem solved on [16] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 3 4 5 6 7 8 9 10 12 to resolve T c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-m sc4h7oho2-m sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [25] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 5 6 7 8 9 10 11 12 13 14 15 to resolve T c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-m sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [36] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 4 8 9 10 11 12 13 14 15 16 17 18 19 21 22 23 to resolve T c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh point 4 sc2h4oh sc3h5cho sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [52] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 to resolve T c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-4 c4h8oh-4o2 cc3h4 ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [68] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 to resolve T c2h c2h2 c2h3 c2h3cho c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-3 c4h8oh-4 ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6co ic3h7 ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc3h5cho u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [92] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 to resolve c2h c2h2 c2h3 c2h3cho c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h8-1 c4h8-2 c4h8oh-1 c4h8oh-2 c4h8oh-4 ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch3 ch3o ch3o2 ch3och3 ch3oh ch4 co h h2 h2c4o h2cc h2o2 hcco hccoh hco ho2 hocho ic3h5ch2oh ic3h5oh ic3h7 ic4h10 ic4h8 n2 nc3h7cho nc4h9oh o o2cho oh pc2h4oh sc2h4oh ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [123] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 to resolve c2h3 c2h5 c3h5-a c4h4 c4h5-2 c4h6 c4h71-3 c4h7oh1-3 c4h7oh1-4 ch2cho hcco ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [141] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 160.64 cm/s with roaming T = 900 K P = 101325.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 900 K pressure 101325 Pa density 0.407361 kg/m^3 mean mol. weight 30.0843 amu 1 kg 1 kmol ----------- ------------ enthalpy 4.4624e+05 1.342e+07 J internal energy 1.9751e+05 5.942e+06 J entropy 8040.2 2.419e+05 J/K Gibbs function -6.79e+06 -2.043e+08 J heat capacity c_p 1266.5 3.81e+04 J/K heat capacity c_v 990.17 2.979e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.20436 0.217365 -27.8741 n2 0.768392 0.715501 -24.8607 nc4h9oh 0.027248 0.0671345 -91.707 [ +428 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.746e-06 6.71 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001216 5.416 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-m sc4h7oho2-3 sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.695e-05 5.491 Attempt Newton solution of steady-state problem... success. Problem solved on [16] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 3 4 5 6 7 8 9 10 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-m sc4h7oho2-3 sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001709 4.391 Attempt Newton solution of steady-state problem... success. Problem solved on [24] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 5 6 7 8 9 10 11 12 13 14 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho oh oh* pc2h4oh sc2h4oh sc3h5cho sc4h9oh tc3h6oh tc4h9 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [34] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 4 8 9 10 11 12 13 14 15 16 17 18 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-3 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh point 4 sc2h4oh sc3h5cho sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [46] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 to resolve T c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9oh tc3h6oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [62] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 to resolve T c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6oh c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [84] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 to resolve T c2h c2h2 c2h2oh c2h3 c2h3cho c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-4 c4h8oh-4o2 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co h h2 h2c4o h2cc h2o2 hcco hccoh hco hcoh ho2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc4h9oh o o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [114] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 35 36 37 38 39 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 to resolve c2h c2h2 c2h3 c2h3cho c2h3oh c2h4 c2h5 c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h8 c4h10 c4h2 c4h3-i c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h8-1 c4h8-2 ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3coch3 ch3o ch3oh h2cc h2o2 hcco hccoh hco ho2 hocho ic3h5oh ic3h7 ic4h10 ic4h7oh ic4h8 nc4h9oh o2cho pc2h4oh sc2h4oh ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [148] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 263.78 cm/s with roaming T = 900 K P = 101325.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 900 K pressure 101325 Pa density 0.411396 kg/m^3 mean mol. weight 30.3823 amu 1 kg 1 kmol ----------- ------------ enthalpy 4.0202e+05 1.221e+07 J internal energy 1.5572e+05 4.731e+06 J entropy 8036.1 2.442e+05 J/K Gibbs function -6.8305e+06 -2.075e+08 J heat capacity c_p 1297.9 3.943e+04 J/K heat capacity c_v 1024.3 3.112e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.202977 0.213777 -27.8809 n2 0.763194 0.70369 -24.8675 nc4h9oh 0.0338295 0.0825329 -91.4907 [ +428 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 9.492e-06 6.203 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0003649 4.719 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-m sc4h7oho2-3 sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.695e-05 5.51 Attempt Newton solution of steady-state problem... success. Problem solved on [16] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 3 4 5 6 7 8 9 10 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho oh oh* pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-m sc4h7oho2-3 sc4h9oh tc3h6oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001139 4.626 Attempt Newton solution of steady-state problem... success. Problem solved on [24] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 5 6 7 8 9 10 11 12 13 14 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-4ooh-1o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho oh oh* pc2h4oh sc2h4oh sc3h5cho sc4h7oho2-3 sc4h9 sc4h9oh tc3h6oh tc4h9 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [34] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 4 8 9 10 11 12 13 14 15 16 17 18 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-3 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho oh oh* pc2h4oh point 4 sc2h4oh sc3h5cho sc4h9oh tc3h6oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [46] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-3 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho oh oh* pc2h4oh sc2h4oh sc3h5cho sc4h9oh tc3h6oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [62] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6oh c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [83] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co h h2 h2c4o h2cc h2o2 hcco hccoh hco hcoh ho2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc4h9oh o o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [113] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 33 34 35 36 37 38 39 40 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 to resolve c2h c2h2 c2h3 c2h3cho c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h8 c4h10 c4h2 c4h3-i c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h8-1 c4h8-2 c4h8oh-1o2 c4h8oh-2 ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch3 ch3o ch3o2 ch3och3 ch3ocho ch3oh ch4 h2cc h2o2 hcco hccoh hco ho2 hocho ic3h5ch2oh ic3h5oh ic3h7 ic4h10 ic4h7oh ic4h8 n2 nc4h9oh o2cho pc2h4oh sc2h4oh ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [151] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 49 to resolve ic3h7o2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [152] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 294.85 cm/s with roaming T = 900 K P = 101325.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 900 K pressure 101325 Pa density 0.413393 kg/m^3 mean mol. weight 30.5297 amu 1 kg 1 kmol ----------- ------------ enthalpy 3.8045e+05 1.161e+07 J internal energy 1.3534e+05 4.132e+06 J entropy 8034 2.453e+05 J/K Gibbs function -6.8502e+06 -2.091e+08 J heat capacity c_p 1313.3 4.009e+04 J/K heat capacity c_v 1040.9 3.178e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.202293 0.212027 -27.8843 n2 0.76062 0.69793 -24.8709 nc4h9oh 0.037087 0.0900431 -91.3987 [ +428 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.625e-06 6.284 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002162 5.111 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-m sc4h7oho2-3 sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.848e-05 5.893 Attempt Newton solution of steady-state problem... success. Problem solved on [16] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 3 4 5 6 7 8 9 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho oh oh* pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-m sc4h7oho2-3 sc4h9oh tc3h6oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.797e-05 5.369 Attempt Newton solution of steady-state problem... success. Problem solved on [23] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 5 6 7 8 9 10 11 12 13 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-4ooh-1o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho oh oh* pc2h4oh sc2h4oh sc3h5cho sc4h7oho2-3 sc4h9 sc4h9oh tc3h6oh tc4h9 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [32] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 4 8 9 10 11 12 13 14 15 16 17 18 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-3 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho oh oh* pc2h4oh point 4 sc2h4oh sc3h5cho sc4h9oh tc3h6oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [44] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-3 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho oh oh* pc2h4oh sc2h4oh sc3h5cho sc4h9oh tc3h6oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [60] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6oh c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [81] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co h h2 h2c4o h2cc h2o2 hcco hccoh hco hcoh ho2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc4h9oh o o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [112] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 33 34 35 36 37 38 39 40 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 to resolve c2h c2h2 c2h3 c2h3cho c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h8 c4h10 c4h2 c4h3-i c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h8-1 c4h8-2 c4h8oh-1o2 c4h8oh-2 ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch3 ch3o ch3o2 ch3och3 ch3ocho ch3oh ch4 h2cc h2o2 hcco hccoh hco ho2 hocho ic3h5ch2oh ic3h5oh ic3h7 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc4h9oh o2cho pc2h4oh sc2h4oh ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [151] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 49 to resolve ic3h7 ic3h7o2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [152] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 298.66 cm/s with roaming T = 900 K P = 101325.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 900 K pressure 101325 Pa density 0.415376 kg/m^3 mean mol. weight 30.6762 amu 1 kg 1 kmol ----------- ------------ enthalpy 3.5923e+05 1.102e+07 J internal energy 1.1529e+05 3.537e+06 J entropy 8031.8 2.464e+05 J/K Gibbs function -6.8694e+06 -2.107e+08 J heat capacity c_p 1328.3 4.075e+04 J/K heat capacity c_v 1057.3 3.243e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.201613 0.210305 -27.8877 n2 0.758065 0.692263 -24.8742 nc4h9oh 0.0403226 0.0974313 -91.3151 [ +428 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.219e-06 6.447 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001622 5.232 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-m sc4h7oho2-3 sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.848e-05 5.945 Attempt Newton solution of steady-state problem... success. Problem solved on [16] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 3 4 5 6 7 8 9 10 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho oh oh* pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-m sc4h7oho2-3 sc4h9oh tc3h6oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.695e-05 5.026 Attempt Newton solution of steady-state problem... success. Problem solved on [24] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 5 6 7 8 9 10 11 12 13 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-4ooh-1o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho oh oh* pc2h4oh sc2h4oh sc3h5cho sc4h7oho2-3 sc4h9 sc4h9oh tc3h6oh tc4h9 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [33] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 4 8 9 10 11 12 13 14 15 16 17 18 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-3 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho oh oh* pc2h4oh point 4 sc2h4oh sc3h5cho sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [45] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho oh oh* pc2h4oh sc2h4oh sc3h5cho sc4h9oh tc3h6oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [61] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6oh c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [82] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co h h2 h2c4o h2cc h2o2 hcco hccoh hco hcoh ho2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc4h9oh o o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [115] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 34 35 36 37 38 39 40 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 to resolve c2h c2h2 c2h3 c2h3cho c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h8 c4h10 c4h2 c4h3-i c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h8-1 c4h8-2 c4h8oh-1o2 c4h8oh-2 ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch3 ch3o ch3o2 ch3och3 ch3ocho ch3oh ch4 h2cc h2o2 hcco hccoh hco ho2 hocho ic3h5ch2oh ic3h5oh ic3h7 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc4h9oh o2cho pc2h4oh sc2h4oh ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [154] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 48 to resolve ic3h7 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [155] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 294.37 cm/s with roaming T = 900 K P = 101325.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 900 K pressure 101325 Pa density 0.417347 kg/m^3 mean mol. weight 30.8217 amu 1 kg 1 kmol ----------- ------------ enthalpy 3.3835e+05 1.043e+07 J internal energy 95567 2.946e+06 J entropy 8029.6 2.475e+05 J/K Gibbs function -6.8883e+06 -2.123e+08 J heat capacity c_p 1343.1 4.14e+04 J/K heat capacity c_v 1073.4 3.308e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.200938 0.208612 -27.891 n2 0.755526 0.686688 -24.8776 nc4h9oh 0.0435365 0.1047 -91.2384 [ +428 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.898e-05 5.91 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-m sc4h7oho2-3 sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.898e-05 6.063 Attempt Newton solution of steady-state problem... success. Problem solved on [16] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 3 4 5 6 7 8 9 10 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho oh oh* pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-m sc4h7oho2-3 sc4h9oh tc3h6oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.797e-05 5.466 Attempt Newton solution of steady-state problem... success. Problem solved on [24] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 5 6 7 8 9 10 11 12 13 14 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho oh oh* pc2h4oh sc2h4oh sc3h5cho sc4h7oho2-3 sc4h9 sc4h9oh tc3h6oh tc4h9 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [34] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 4 8 9 10 11 12 13 14 15 16 17 18 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-3 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho oh oh* pc2h4oh point 4 sc2h4oh sc3h5cho sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [46] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho oh oh* pc2h4oh sc2h4oh sc3h5cho sc4h9oh tc3h6oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [62] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6oh c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [84] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 to resolve c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co h h2 h2c4o h2cc h2o2 hcco hccoh hco hcoh ho2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc4h9oh o o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9oh ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [118] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 34 35 36 37 38 39 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 71 72 73 74 to resolve c2h c2h2 c2h3 c2h3cho c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h8 c4h10 c4h2 c4h3-i c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h8-1 c4h8-2 c4h8oh-1o2 c4h8oh-2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch3 ch3o ch3o2 ch3och3 ch3ocho ch3oh ch4 h2cc h2o2 hcco hccoh hco ho2 hocho ic3h5ch2oh ic3h5oh ic4h10 ic4h7 ic4h7oh ic4h8 nc4h9oh o2cho pc2h4oh sc2h4oh ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [154] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 46 to resolve c4h8oh-1o2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [155] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 281.99 cm/s with roaming T = 900 K P = 101325.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 900 K pressure 101325 Pa density 0.421248 kg/m^3 mean mol. weight 31.1098 amu 1 kg 1 kmol ----------- ------------ enthalpy 2.9759e+05 9.258e+06 J internal energy 57053 1.775e+06 J entropy 8025.1 2.497e+05 J/K Gibbs function -6.925e+06 -2.154e+08 J heat capacity c_p 1372.1 4.269e+04 J/K heat capacity c_v 1104.8 3.437e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.199601 0.205305 -27.8977 n2 0.750499 0.675802 -24.8843 nc4h9oh 0.0499002 0.118893 -91.102 [ +428 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.129e-08 7.415 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.203e-06 5.63 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.323e-10 6.162 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.275e-15 6.162 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps *********************************************************************** CanteraError thrown by OneDim::timeStep: Time integration failed. *********************************************************************** ******** Initial solve failed; Retrying with energy equation disabled ******** .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.068e-05 2.662 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001216 1.71 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.003117 0.3512 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ********** Solving on 8 point grid with energy equation re-enabled *********** .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001709 5.488 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0009731 4.784 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-m sc4h7oho2-3 sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.898e-05 5.897 Attempt Newton solution of steady-state problem... success. Problem solved on [16] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 3 4 5 6 7 8 9 10 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho oh oh* pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-m sc4h7oho2-3 sc4h9oh tc4h9 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.695e-05 5.115 Attempt Newton solution of steady-state problem... success. Problem solved on [24] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 5 6 7 8 9 10 11 12 13 14 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-3 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho oh oh* pc2h4oh sc2h4oh sc3h5cho sc4h7oho2-3 sc4h9 sc4h9oh tc3h6oh tc4h9 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [34] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 4 8 9 10 11 12 13 14 15 16 17 18 19 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho oh oh* pc2h4oh point 4 sc2h4oh sc3h5cho sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [47] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6oh c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9oh tc3h6oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [65] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6oh c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [92] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 56 57 to resolve c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-3 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-3 c4h8oh-4 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 h h2 h2c4o h2cc h2o2 hcco hccoh hco hcoh ho2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7cho nc4h9oh o o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc3h5cho ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [126] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 35 36 37 38 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 to resolve c2h3 c2h3oh c2h5 c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h8 c4h10 c4h3-i c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h8-1 c4h8-2 ch2cho ch2co ch2o ch2oh ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch3 ch3o ch3ocho ch3oh h2cc h2o2 hco ho2 hocho ic3h5ch2oh ic3h5oh ic4h10 ic4h7oh ic4h8 nc4h9oh o2cho pc2h4oh sc2h4oh ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [155] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 230.53 cm/s with roaming T = 900 K P = 101325.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 900 K pressure 101325 Pa density 0.430777 kg/m^3 mean mol. weight 31.8136 amu 1 kg 1 kmol ----------- ------------ enthalpy 2.0112e+05 6.398e+06 J internal energy -34095 -1.085e+06 J entropy 8013.6 2.549e+05 J/K Gibbs function -7.0111e+06 -2.23e+08 J heat capacity c_p 1440.6 4.583e+04 J/K heat capacity c_v 1179.2 3.752e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.196335 0.197478 -27.9142 n2 0.73822 0.650041 -24.9008 nc4h9oh 0.065445 0.152481 -90.8308 [ +428 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.086e-08 6.871 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 8.018e-07 6.608 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.352e-10 6.294 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.293e-14 6.294 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps *********************************************************************** CanteraError thrown by OneDim::timeStep: Time integration failed. *********************************************************************** ******** Initial solve failed; Retrying with energy equation disabled ******** .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.204e-05 2.152 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0008211 0.883 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ********** Solving on 8 point grid with energy equation re-enabled *********** .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001709 5.336 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.001946 4.336 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 7 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001139 5.367 Attempt Newton solution of steady-state problem... success. Problem solved on [17] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 3 4 5 6 7 8 9 11 12 13 14 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-m sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002563 4.022 Attempt Newton solution of steady-state problem... success. Problem solved on [28] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 4 5 6 7 8 9 10 11 12 13 14 17 20 21 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-3 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [42] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6oh c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-3 c4h8oh-4 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [58] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 36 37 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6oh c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-2 c4h8oh-3 c4h8oh-4 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc4h9oh o o2 o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [82] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 to resolve c2h c2h2 c2h3 c2h3cho c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-2 c4h8oh-4 cc3h4 ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch3 ch3o ch3o2 ch3och3 ch3ocho ch3oh ch4 h h2c4o h2cc h2o2 hcco hccoh hco hcoh ho2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7cho nc4h9oh o o2cho oh pc2h4oh sc2h4oh sc3h5cho ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [111] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 to resolve c2h3 c2h3cho c2h3oh c2h5 c2h5cho c2h5coch3 c2h5oh c2h6 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h8 c4h10 c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h8-1 c4h8-2 ch2cho ch2co ch2o ch2oh ch3chchcho ch3chchoh ch3chco ch3cho ch3coch3 ch3o ch3oh h2c4o hcco hco ho2 hocho ic3h5ch2oh ic3h5oh ic4h10 ic4h8 nc3h7cho nc4h9oh o2cho ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [134] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 91.81 cm/s with roaming
for temperature, color in zip(temperatures, 'bgrm'):
speeds = original_speeds[temperature]
plt.plot(phis, speeds*100., '-'+color, label='{} K'.format(temperature))
plt.legend(loc='best')
plt.xlabel("phi")
plt.ylabel("Flame speed (cm/s)")
plt.ylim()
(-10.561120361088273, 313.38933394407337)
def find_speeds(alpha=0.1, pressure_atm=1.0):
"""
For the given alpha, and pressure (atm)
find the new laminar flame speeds
"""
cantera_file_path = os.path.join(cantera_files_directory, model_name+'.roaming.cti')
assert os.path.exists(cantera_file_path)
cti_def = open(cantera_file_path).read()
cti_def, substitutions = re.subn('ALPHA = [0-9.]+', 'ALPHA = {0:f}'.format(alpha), cti_def)
assert substitutions == 1
for line in cti_def.splitlines():
if line.startswith('ALPHA'): print line
# Write to temporary file and read from disk, see https://github.com/Cantera/cantera/issues/416
temp_file_path = os.path.join(cantera_files_directory, model_name+'.temporary.cti')
with open(temp_file_path,'w') as output_file:
output_file.write(cti_def)
speeds_by_temperature = dict()
for temperature in temperatures:
speeds = np.zeros_like(phis)
for i,phi in enumerate(phis):
Su = get_flame_speed(temp_file_path,
phi=phi,
temperature=temperature,
pressure=pressure_atm * 101325.,
fuel = fuel,
alpha = alpha
)
speeds[i] = Su
speeds_by_temperature[temperature] = speeds
return speeds_by_temperature
Just to check there's no error and our system works. This should give exactly the same as the original model
# Check there is absolutely no change when ALPHA=0
roaming00_speeds = find_speeds(alpha=0.0)
roaming00_speeds
ALPHA = 0.000000 T = 300 K P = 101325.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 300 K pressure 101325 Pa density 1.20362 kg/m^3 mean mol. weight 29.6297 amu 1 kg 1 kmol ----------- ------------ enthalpy -1.5769e+05 -4.672e+06 J internal energy -2.4187e+05 -7.167e+06 J entropy 6831.9 2.024e+05 J/K Gibbs function -2.2072e+06 -6.54e+07 J heat capacity c_p 1032 3.058e+04 J/K heat capacity c_v 751.38 2.226e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.206469 0.222978 -26.2513 n2 0.776325 0.733979 -23.2985 nc4h9oh 0.0172058 0.0430427 -157.628 [ +440 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 8.009e-06 5.047 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002053 4.629 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0006576 4.144 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0003844 0.7828 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 7 to resolve T c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h4 c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 ch2 ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchoh ch3chco ch3cho ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5oh ic3h7 ic3h7o2 ic3h7o2h ic4h10 ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-m sc4h7oho2-m sc4h7oho3-m sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002563 3.988 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.006568 2.943 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002923 4.51 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001387 5.202 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.003555 3.452 Attempt Newton solution of steady-state problem... success. Problem solved on [17] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 1 2 3 4 5 6 7 8 9 10 11 12 to resolve T ac3h5ooh c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6ooh1-2o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-3 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 ch2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7oh ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-m sc4h7oho2-m sc4h7oho3-m sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.063e-05 4.827 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001922 4.733 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.00146 3.892 Attempt Newton solution of steady-state problem... success. Problem solved on [29] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 to resolve T c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 c4ohket3-1 ch2 ch2(s) ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco ho2 ho2cho hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-m sc4h7oho2-m sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [44] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 to resolve T c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-2ooh-1o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 c4ohket3-1 ch2 ch2(s) ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [64] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 21 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 to resolve T c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3o2 c4h8oh-4 c4ohket1-3 ch2 ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco ho2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6co ic3h7 ic4h10 ic4h7oh ic4h8 n2 nc3h7cho nc4h9oh nc4ket12 nc4ket13 o o2 o2cho oh pc2h4oh sc2h4oh sc3h5cho u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [87] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 30 31 32 33 34 35 36 37 38 39 40 41 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 68 to resolve T c2h c2h2 c2h3 c2h3cho c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h8 c4h10 c4h2 c4h3-i c4h4 c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-2 c4h8oh-3o2 ch2 ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3oh ch4 co h h2 h2c4o h2o h2o2 hcco hccoh hco ho2 hocho ic3h5ch2oh ic3h5oh ic3h7 ic4h10 ic4h7oh ic4h8 n2 nc3h7cho nc4h9oh nc4ket13 o o2 o2cho oh pc2h4oh sc2h4oh sc3h5cho u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [117] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 to resolve c2h c2h2 c2h3 c2h3cho c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5coch3 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h8 c4h10 c4h2 c4h3-i c4h4 c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6-2 c4h612 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h8-1 c4h8-2 ch2cho ch2co ch3 ch3chchoh ch3chco ch3cho ch3coch3 ch3o ch3oh ch4 co h2 h2c4o h2o2 hcco hco ho2 hocho ic3h5oh ic4h10 n2 nc4h9oh o o2cho oh ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [133] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 76 77 78 79 80 85 86 to resolve c3h5-a ch3 hcco ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [140] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 6.95 cm/s with roaming T = 300 K P = 101325.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 300 K pressure 101325 Pa density 1.22208 kg/m^3 mean mol. weight 30.0843 amu 1 kg 1 kmol ----------- ------------ enthalpy -2.4699e+05 -7.431e+06 J internal energy -3.299e+05 -9.925e+06 J entropy 6793.4 2.044e+05 J/K Gibbs function -2.285e+06 -6.874e+07 J heat capacity c_p 1043.5 3.139e+04 J/K heat capacity c_v 767.13 2.308e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.20436 0.217365 -26.2616 n2 0.768392 0.715501 -23.3087 nc4h9oh 0.027248 0.0671345 -157.168 [ +440 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.119e-06 5.514 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 9.123e-05 5.138 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0003897 4.72 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.734e-05 6.491 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002962 4.714 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 to resolve T ac3h5ooh c2h c2h2 c2h2oh c2h3 c2h3cho c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3 c4h8ooh1-3o2 c4h8ooh1-4o2 c4h8ooh2-3o2 c4h8ooh2-4 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchoh ch3chco ch3chcoch3 ch3cho ch3choococh3 ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2ch2ocho ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho ic3h5ch2oh ic3h5oh ic3h6choh ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h8 ic4h9o2 ic4h9o2h ic4h9oh ic4ketii n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket23 nc4ket24 o o2 o2c2h4oh o2ch2cho o2ch2och2o2h o2cho oh pc2h4oh pc4h9 pc4h9o2 pc4h9o2h sc2h4oh sc3h5cho sc3h5co sc4h7oh-2ooh-1o2 sc4h7oh-2ooh-3o2 sc4h7oh-2ooh-mo2 sc4h7oh-mooh-1o2 sc4h7oh-mooh-2o2 sc4h7oh-mooh-3o2 sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1o2 sc4h8oh-2o2 sc4h8oh-2o2h sc4h8oh-3o2 sc4h8oh-3o2h sc4h8oh-mo2 sc4h8oh-mo2h sc4h9 sc4h9o2 sc4h9o2h sc4h9oh sc4ohket2-3 sc4ohket2-m sc4ohketm-2 tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.119e-06 5.807 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001216 5.029 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.849e-05 5.997 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0004384 4.295 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.00749 2.129 Attempt Newton solution of steady-state problem... success. Problem solved on [16] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 3 4 5 6 7 8 9 10 to resolve T ac3h5ooh c2h c2h2 c2h2oh c2h3 c2h3cho c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2 c3h6ooh1-2o2 c3h6ooh1-3 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7o c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3 c4h8ooh1-3o2 c4h8ooh1-4o2 c4h8ooh2-3o2 c4h8ooh2-4 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3choococh3 ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2ch2co ho2ch2ocho ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho ic3h5oh ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7oh ic4h8 ic4h8oh-2o2 ic4h8oh-3o2 ic4h9o2 ic4h9o2h ic4h9oh ic4ketii n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket23 nc4ket24 o o2 o2c2h4oh o2ch2cho o2ch2och2o2h o2cho oh pc2h4oh pc4h9 pc4h9o2 pc4h9o2h sc2h4oh sc3h5cho sc3h5co sc4h7oh-2ooh-1o2 sc4h7oh-2ooh-3o2 sc4h7oh-2ooh-mo2 sc4h7oh-3ooh-1o2 sc4h7oh-mooh-1o2 sc4h7oh-mooh-2o2 sc4h7oh-mooh-3o2 sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1o2 sc4h8oh-2 sc4h8oh-2o2 sc4h8oh-2o2h sc4h8oh-3o2 sc4h8oh-3o2h sc4h8oh-mo2 sc4h8oh-mo2h sc4h9 sc4h9o2 sc4h9o2h sc4h9oh sc4ohket2-1 sc4ohket2-3 sc4ohket2-m sc4ohketm-2 tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.068e-05 5.933 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0004105 4.345 Attempt Newton solution of steady-state problem... success. Problem solved on [24] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 4 5 6 7 8 9 10 11 12 13 14 15 to resolve T ac3h5ooh c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh1-4o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h8oh ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket23 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 pc4h9o2h sc2h4oh sc3h5cho sc3h5co sc4h7oh-2ooh-3o2 sc4h7oh-mooh-1o2 sc4h7oh-mooh-2o2 sc4h7oho1-2 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-2o2h sc4h8oh-3o2 sc4h8oh-mo2 sc4h8oh-mo2h sc4h9o2 sc4h9o2h sc4h9oh sc4ohketm-2 tc4h9 tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001139 4.668 Attempt Newton solution of steady-state problem... success. Problem solved on [36] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 to resolve T ac3h5ooh c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h8oh ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket23 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 pc4h9o2h sc2h4oh sc3h5cho sc4h7oh-mooh-2o2 sc4h7oho1-m sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h8oh-mo2h sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [52] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 to resolve T ac3h5ooh c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h7oho2-m sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [69] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 to resolve T c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4ohket1-2 c4ohket1-3 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9oh tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [95] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 to resolve c2h c2h2 c2h3 c2h3cho c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6ooh1-3o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h8-1 c4h8-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket2-4 c4ohket3-1 c4ohket4-2 ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 h h2 h2c4o h2cc h2o2 hcco hccoh hco ho2 hoc3h6o2 hoch2cho hocho ic3h5oh ic3h7 ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2c2h4oh o2ch2cho o2cho pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h8oh-mo2 sc4h9o2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.375e-05 3.373 Attempt Newton solution of steady-state problem... success. Problem solved on [131] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 25 30 31 32 33 34 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 to resolve c2h3 c2h5 c2h5o2 c3h5-a c4h4 c4h6 c4h71-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-3 c4h7oh1-4 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4o2 c4ohket1-3 c4ohket3-1 ch2ocho ch2oh ch3coch2 ch3coch2o2 ch3o2 ic3h7 ic3h7o2 nc3h7 nc3h7o2 nc4ket12 nc4ket13 nc4ket14 o2c2h4oh o2ch2cho sc4h9o2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [177] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 28.50 cm/s with roaming T = 300 K P = 101325.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 300 K pressure 101325 Pa density 1.23419 kg/m^3 mean mol. weight 30.3823 amu 1 kg 1 kmol ----------- ------------ enthalpy -3.0407e+05 -9.238e+06 J internal energy -3.8617e+05 -1.173e+07 J entropy 6768.2 2.056e+05 J/K Gibbs function -2.3345e+06 -7.093e+07 J heat capacity c_p 1050.9 3.193e+04 J/K heat capacity c_v 777.19 2.361e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.202977 0.213777 -26.2684 n2 0.763194 0.70369 -23.3155 nc4h9oh 0.0338295 0.0825329 -156.952 [ +440 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.119e-06 5.753 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001216 5.422 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.924e-05 6.062 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0003844 -1.325 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3 c3h6ooh1-3o2 c3h6ooh2-1 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7o c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3 c4h8ooh1-3o2 c4h8ooh1-4o2 c4h8ooh2-4 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc4h8o ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchoh ch3chco ch3chcoch3 ch3cho ch3choococh3 ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2 ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2ch2ocho ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho ic3h5ch2oh ic3h5oh ic3h6choh ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7oh ic4h7oho1-3 ic4h8 ic4h8o ic4h8oh ic4h9o2 ic4h9o2h ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket23 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9 pc4h9o2 pc4h9o2h sc2h4oh sc3h5cho sc3h5co sc4h7oh-2ooh-1o2 sc4h7oh-2ooh-3o2 sc4h7oh-2ooh-mo2 sc4h7oh-mooh-1o2 sc4h7oh-mooh-2o2 sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1o2 sc4h8oh-2 sc4h8oh-2o2 sc4h8oh-2o2h sc4h8oh-3o2 sc4h8oh-3o2h sc4h8oh-mo2 sc4h8oh-mo2h sc4h8ohm sc4h9 sc4h9o2 sc4h9o2h sc4h9oh sc4ohket2-m sc4ohketm-2 tc4h9o2 tc4h9o2h u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.068e-05 5.63 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.703e-05 5.961 Attempt Newton solution of steady-state problem... success. Problem solved on [16] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 3 4 5 6 7 8 9 10 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2 c3h6ooh1-2o2 c3h6ooh1-3 c3h6ooh1-3o2 c3h6ooh2-1 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7o c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3 c4h8ooh1-3o2 c4h8ooh1-4o2 c4h8ooh2-3o2 c4h8ooh2-4 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 cc4h8o ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchoh ch3chco ch3chcoch3 ch3cho ch3choococh3 ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2 ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2ch2co ho2ch2ocho ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o ic3h7o2 ic3h7o2h ic4h10 ic4h7oh ic4h7oho1-3 ic4h8 ic4h8o ic4h8oh ic4h8oh-1o2 ic4h8oh-2o2 ic4h8oh-3o ic4h8oh-3o2 ic4h9o2 ic4h9o2h ic4h9oh ic4ketii n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket23 nc4ket24 o o2 o2c2h4oh o2ch2cho o2ch2och2o2h o2cho oh pc2h4oh pc4h9 pc4h9o2 pc4h9o2h sc2h4oh sc3h5cho sc3h5co sc4h7oh-2ooh-1o2 sc4h7oh-2ooh-3o2 sc4h7oh-2ooh-mo2 sc4h7oh-mooh-1o2 sc4h7oh-mooh-2o2 sc4h7oh-mooh-3o2 sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h8oh-1o2 sc4h8oh-2 sc4h8oh-2o2 sc4h8oh-2o2h sc4h8oh-3o2 sc4h8oh-3o2h sc4h8oh-mo2 sc4h8oh-mo2h sc4h8ohm sc4h9 sc4h9o2 sc4h9o2h sc4h9oh sc4ohket2-3 sc4ohket2-m sc4ohketm-2 tc3h6ohcho tc4h9o2 tc4h9o2h tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.746e-06 6.049 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.604e-05 5.461 Attempt Newton solution of steady-state problem... success. Problem solved on [24] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 5 6 7 8 9 10 11 12 13 14 15 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 ic4h8oh ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket23 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 pc4h9o2h sc2h4oh sc3h5cho sc3h5co sc4h7oh-2ooh-3o2 sc4h7oh-mooh-2o2 sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-2o2h sc4h8oh-3o2 sc4h8oh-mo2 sc4h8oh-mo2h sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc3h6oh tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.688e-05 5.336 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 8.543e-05 4.789 Attempt Newton solution of steady-state problem... success. Problem solved on [35] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 4 8 9 10 11 12 13 14 15 16 17 18 19 21 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h8oh ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket23 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 pc4h9o2h point 4 sc2h4oh sc3h5cho sc3h5co sc4h7oh-mooh-2o2 sc4h7oho1-m sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-3o2 sc4h8oh-mo2 sc4h8oh-mo2h sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc3h6oh tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.5e-06 5.194 Attempt Newton solution of steady-state problem... success. Problem solved on [49] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 to resolve T ac3h5ooh c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8oh ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket23 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc3h5co sc4h7oh-mooh-2o2 sc4h7oho1-m sc4h7oho2-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc3h6oh tc4h9 tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [66] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 to resolve T ac3h5ooh c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket4-1 c4ohket4-2 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h8oh-2o2 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [90] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 to resolve c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4ohket1-2 c4ohket1-3 c4ohket2-4 c4ohket3-1 c4ohket4-2 ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co h h2 h2c4o h2cc h2o2 hcco hccoh hco hcoh ho2 hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9oh tc4h9 tc4h9o2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [126] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 to resolve c2h3 c2h3oh c2h5 c2h5cho c2h5o2 c2h5o2h c2h5oh c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6ooh1-3o2 c3h8 c3ket13 c3ket21 c4h4 c4h5-2 c4h5-n c4h6 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h8-1 c4h8-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-3 c4ohket3-1 c4ohket4-2 ch2ch2cho ch2cho ch2co ch2ocho ch2oh ch3 ch3chchoh ch3chco ch3coch2 ch3coch2o2 ch3o ch3o2 ch3o2h ho2 hoc3h6o2 ic3h5oh ic3h7 ic3h7o2 ic4h10 nc3h7 nc3h7cho nc3h7o2 nc4ket12 nc4ket13 nc4ket14 o2c2h4oh o2ch2cho o2cho pc4h9o2 sc4h9o2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [166] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 45 46 47 48 49 52 53 54 55 56 57 58 59 60 61 62 63 64 to resolve c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 nc3h7o2 sc4h9o2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [184] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 130 131 to resolve c4h2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [186] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 37.83 cm/s with roaming T = 300 K P = 101325.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 300 K pressure 101325 Pa density 1.24018 kg/m^3 mean mol. weight 30.5297 amu 1 kg 1 kmol ----------- ------------ enthalpy -3.3191e+05 -1.013e+07 J internal energy -4.1361e+05 -1.263e+07 J entropy 6755.8 2.063e+05 J/K Gibbs function -2.3586e+06 -7.201e+07 J heat capacity c_p 1054.4 3.219e+04 J/K heat capacity c_v 782.1 2.388e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.202293 0.212027 -26.2718 n2 0.76062 0.69793 -23.3189 nc4h9oh 0.037087 0.0900431 -156.86 [ +440 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.56e-06 5.826 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.041e-05 5.32 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.849e-05 6.338 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 8.118e-06 6.321 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3 c3h6ooh1-3o2 c3h6ooh2-1 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7o c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3 c4h8ooh1-3o2 c4h8ooh1-4o2 c4h8ooh2-4 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc4h8o ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchoh ch3chco ch3chcoch3 ch3cho ch3choococh3 ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2 ch3och2o2 ch3och2o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2ch2ocho ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho ic3h5ch2oh ic3h5oh ic3h6choh ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7oh ic4h7oho1-3 ic4h8 ic4h8o ic4h8oh ic4h9o2 ic4h9o2h ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket23 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9 pc4h9o2 pc4h9o2h sc2h4oh sc3h5cho sc3h5co sc4h7oh-2ooh-1o2 sc4h7oh-2ooh-3o2 sc4h7oh-2ooh-mo2 sc4h7oh-mooh-1o2 sc4h7oh-mooh-2o2 sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1o2 sc4h8oh-2 sc4h8oh-2o2 sc4h8oh-2o2h sc4h8oh-3o2 sc4h8oh-3o2h sc4h8oh-mo2 sc4h8oh-mo2h sc4h8ohm sc4h9 sc4h9o2 sc4h9o2h sc4h9oh sc4ohket2-m sc4ohketm-2 tc4h9o2 tc4h9o2h u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.068e-05 5.627 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.421e-05 6.303 Attempt Newton solution of steady-state problem... success. Problem solved on [16] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 3 4 5 6 7 8 9 10 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2 c3h6ooh1-2o2 c3h6ooh1-3 c3h6ooh1-3o2 c3h6ooh2-1 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7o c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3 c4h8ooh1-3o2 c4h8ooh1-4o2 c4h8ooh2-3o2 c4h8ooh2-4 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 cc4h8o ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchoh ch3chco ch3chcoch3 ch3cho ch3choococh3 ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2 ch3och2o2 ch3och2o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2ch2co ho2ch2ocho ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o hoch2o2 hoch2o2h hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o ic3h7o2 ic3h7o2h ic4h10 ic4h7oh ic4h7oho1-3 ic4h8 ic4h8o ic4h8oh ic4h8oh-1o2 ic4h8oh-2o2 ic4h8oh-3o ic4h8oh-3o2 ic4h9o2 ic4h9o2h ic4h9oh ic4ketii n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket23 nc4ket24 o o2 o2c2h4oh o2ch2cho o2ch2och2o2h o2cho oh pc2h4oh pc4h9 pc4h9o2 pc4h9o2h sc2h4oh sc3h5cho sc3h5co sc4h7oh-2ooh-1o2 sc4h7oh-2ooh-3o2 sc4h7oh-2ooh-mo2 sc4h7oh-3ooh-1o2 sc4h7oh-mooh-1o2 sc4h7oh-mooh-2o2 sc4h7oh-mooh-3o2 sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h8oh-1o2 sc4h8oh-2 sc4h8oh-2o2 sc4h8oh-2o2h sc4h8oh-3o2 sc4h8oh-3o2h sc4h8oh-mo2 sc4h8oh-mo2h sc4h8ohm sc4h9 sc4h9o2 sc4h9o2h sc4h9oh sc4ohket2-3 sc4ohket2-m sc4ohketm-2 tc3h6ohcho tc4h9o2 tc4h9o2h tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.164e-06 6.244 Attempt Newton solution of steady-state problem... success. Problem solved on [24] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 5 6 7 8 9 10 11 12 13 14 15 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3choococh3 ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 ic4h8oh ic4h9o2 ic4h9o2h ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket23 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 pc4h9o2h sc2h4oh sc3h5cho sc3h5co sc4h7oh-2ooh-3o2 sc4h7oh-mooh-2o2 sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-2o2h sc4h8oh-3o2 sc4h8oh-mo2 sc4h8oh-mo2h sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc3h6oh tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5e-06 6.113 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.219e-06 5.502 Attempt Newton solution of steady-state problem... success. Problem solved on [35] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 4 9 10 11 12 13 14 15 16 17 18 19 21 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h8oh ic4h9o2 ic4h9o2h ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket23 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 pc4h9o2h point 4 sc2h4oh sc3h5cho sc3h5co sc4h7oh-mooh-1o2 sc4h7oh-mooh-2o2 sc4h7oho1-m sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-3o2 sc4h8oh-mo2 sc4h8oh-mo2h sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 9.492e-06 5.609 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.406e-05 4.591 Attempt Newton solution of steady-state problem... success. Problem solved on [48] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8oh ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket23 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc3h5co sc4h7oh-mooh-2o2 sc4h7oho1-m sc4h7oho2-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc3h6oh tc4h9 tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [64] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 to resolve T ac3h5ooh c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket4-1 c4ohket4-2 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h8oh-2o2 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [88] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 to resolve c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4ohket1-2 c4ohket1-3 c4ohket2-4 c4ohket3-1 c4ohket4-2 ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co h h2 h2c4o h2cc h2o2 hcco hccoh hco hcoh ho2 hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9oh tc4h9 tc4h9o2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [125] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 to resolve c2h3 c2h3oh c2h5 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6ooh1-3o2 c3h8 c3ket13 c3ket21 c4h4 c4h5-2 c4h5-n c4h6 c4h612 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-3 c4h7oh1-4 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h8-1 c4h8-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-3 c4ohket3-1 c4ohket4-2 ch2ch2cho ch2cho ch2co ch2ocho ch2oh ch3chchoh ch3chco ch3coch2 ch3coch2o2 ch3o ch3o2 ch3o2h ho2 hoc3h6o2 ic3h5oh ic3h7 ic3h7o2 ic4h10 nc3h7 nc3h7cho nc3h7o2 nc4ket12 nc4ket13 nc4ket14 o2c2h4oh o2ch2cho o2cho pc2h4oh pc4h9o2 sc4h9o2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [164] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 43 44 45 46 47 50 51 52 53 54 55 56 57 58 59 60 61 62 to resolve c4h8oh-1 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 nc3h7o2 o2c2h4oh sc4h9o2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [182] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 39.19 cm/s with roaming T = 300 K P = 101325.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 300 K pressure 101325 Pa density 1.24613 kg/m^3 mean mol. weight 30.6762 amu 1 kg 1 kmol ----------- ------------ enthalpy -3.593e+05 -1.102e+07 J internal energy -4.4061e+05 -1.352e+07 J entropy 6743.5 2.069e+05 J/K Gibbs function -2.3823e+06 -7.308e+07 J heat capacity c_p 1058 3.245e+04 J/K heat capacity c_v 786.93 2.414e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.201613 0.210305 -26.2751 n2 0.758065 0.692263 -23.3223 nc4h9oh 0.0403226 0.0974313 -156.776 [ +440 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.848e-05 5.426 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.352e-05 5.324 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.773e-05 5.579 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.37e-05 6.328 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3 c3h6ooh1-3o2 c3h6ooh2-1 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7o c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3 c4h8ooh1-3o2 c4h8ooh1-4o2 c4h8ooh2-3o2 c4h8ooh2-4 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchoh ch3chco ch3chcoch3 ch3cho ch3choococh3 ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2 ch3och2o2 ch3och2o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2ch2ocho ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho ic3h5ch2oh ic3h5oh ic3h6choh ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7oh ic4h7oho1-3 ic4h8 ic4h8o ic4h8oh ic4h9o2 ic4h9o2h ic4h9oh ic4ketii n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket23 nc4ket24 o o2 o2c2h4oh o2ch2cho o2ch2och2o2h o2cho oh pc2h4oh pc4h9 pc4h9o2 pc4h9o2h sc2h4oh sc3h5cho sc3h5co sc4h7oh-2ooh-1o2 sc4h7oh-2ooh-3o2 sc4h7oh-2ooh-mo2 sc4h7oh-mooh-1o2 sc4h7oh-mooh-2o2 sc4h7oh-mooh-3o2 sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1o2 sc4h8oh-2 sc4h8oh-2o2 sc4h8oh-2o2h sc4h8oh-3o2 sc4h8oh-3o2h sc4h8oh-mo2 sc4h8oh-mo2h sc4h8ohm sc4h9 sc4h9o2 sc4h9o2h sc4h9oh sc4ohket2-3 sc4ohket2-m sc4ohketm-2 tc4h9o2 tc4h9o2h u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.406e-06 5.842 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.403e-05 5.42 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.703e-05 5.898 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002053 4.769 Attempt Newton solution of steady-state problem... success. Problem solved on [16] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 3 4 5 6 7 8 9 10 12 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2 c3h6ooh1-2o2 c3h6ooh1-3 c3h6ooh1-3o2 c3h6ooh2-1 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7o c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3 c4h8ooh1-3o2 c4h8ooh1-4o2 c4h8ooh2-3o2 c4h8ooh2-4 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3choococh3 ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2 ch3och2o2 ch3och2o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2ch2co ho2ch2ocho ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o ic3h7o2 ic3h7o2h ic4h10 ic4h7oh ic4h7oho1-3 ic4h8 ic4h8o ic4h8oh-1o2 ic4h8oh-2o2 ic4h8oh-3o ic4h8oh-3o2 ic4h9o2 ic4h9o2h ic4h9oh ic4ketii n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket23 nc4ket24 o o2 o2c2h4oh o2ch2cho o2ch2och2o2h o2cho oh pc2h4oh pc4h9 pc4h9o2 pc4h9o2h sc2h4oh sc3h5cho sc3h5co sc4h7oh-2ooh-1o2 sc4h7oh-2ooh-3o2 sc4h7oh-2ooh-mo2 sc4h7oh-3ooh-1o2 sc4h7oh-3ooh-2o2 sc4h7oh-mooh-1o2 sc4h7oh-mooh-2o2 sc4h7oh-mooh-3o2 sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h8oh-1o2 sc4h8oh-2 sc4h8oh-2o2 sc4h8oh-2o2h sc4h8oh-3o2 sc4h8oh-3o2h sc4h8oh-mo2 sc4h8oh-mo2h sc4h8ohm sc4h9 sc4h9o2 sc4h9o2h sc4h9oh sc4ohket2-3 sc4ohket2-m sc4ohketm-2 tc4h9o2 tc4h9o2h u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.75e-06 5.741 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.271e-05 5.51 Attempt Newton solution of steady-state problem... success. Problem solved on [25] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 4 5 6 7 8 9 10 11 12 13 14 15 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3choococh3 ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 ic4h8oh ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket23 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 pc4h9o2h sc2h4oh sc3h5cho sc3h5co sc4h7oh-2ooh-3o2 sc4h7oh-mooh-1o2 sc4h7oh-mooh-2o2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-2o2h sc4h8oh-3o2 sc4h8oh-mo2 sc4h8oh-mo2h sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc3h6oh tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.75e-06 6.237 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.75e-06 5.84 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.848e-05 4.905 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.805e-05 4.526 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001081 4.23 Attempt Newton solution of steady-state problem... success. Problem solved on [37] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 10 11 12 13 14 15 16 17 18 19 20 22 23 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h8oh ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket23 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 pc4h9o2h sc2h4oh sc3h5cho sc3h5co sc4h7oh-mooh-2o2 sc4h7oho1-m sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h8oh-mo2h sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc3h6oh tc4h9 tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [50] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc3h5co sc4h7oh-mooh-2o2 sc4h7oho2-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc3h6oh tc4h9 tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.25e-05 4.65 Attempt Newton solution of steady-state problem... success. Problem solved on [66] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket4-1 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h8oh-2o2 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [91] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 to resolve c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket2-4 c4ohket3-1 c4ohket4-2 ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 h h2 h2cc h2o2 hcco hccoh hco hcoh ho2 hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9oh tc4h9 tc4h9o2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [129] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 to resolve c2h3 c2h3oh c2h5 c2h5coch3 c2h5o2 c2h5o2h c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6ooh1-3o2 c3h8 c3ket13 c3ket21 c4h4 c4h5-2 c4h5-n c4h6 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-3 c4h7oh1-4 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h8-1 c4h8-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-3 c4ohket3-1 ch2ch2cho ch2cho ch2co ch2ocho ch2oh ch3chchoh ch3coch2 ch3coch2o2 ch3o ch3o2 ch3o2h ho2 hoc3h6o2 ic3h5oh ic3h7 ic3h7o2 ic4h10 nc3h7 nc3h7cho nc3h7o2 nc4ket12 nc4ket13 nc4ket14 o2c2h4oh o2ch2cho o2cho pc2h4oh pc4h9o2 sc4h9o2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001139 3.471 Attempt Newton solution of steady-state problem... success. Problem solved on [169] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 44 45 46 47 50 51 52 53 54 55 56 57 58 59 60 61 62 to resolve c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 nc3h7o2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [186] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 37.60 cm/s with roaming T = 300 K P = 101325.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 300 K pressure 101325 Pa density 1.25204 kg/m^3 mean mol. weight 30.8217 amu 1 kg 1 kmol ----------- ------------ enthalpy -3.8625e+05 -1.19e+07 J internal energy -4.6717e+05 -1.44e+07 J entropy 6731.3 2.075e+05 J/K Gibbs function -2.4056e+06 -7.415e+07 J heat capacity c_p 1061.4 3.272e+04 J/K heat capacity c_v 791.68 2.44e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.200938 0.208612 -26.2785 n2 0.755526 0.686688 -23.3256 nc4h9oh 0.0435365 0.1047 -156.699 [ +440 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.063e-05 4.889 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.208e-05 5.638 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.283e-05 6.284 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001096 4.76 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3 c3h6ooh1-3o2 c3h6ooh2-1 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7o c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3 c4h8ooh1-3o2 c4h8ooh1-4o2 c4h8ooh2-3o2 c4h8ooh2-4 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchoh ch3chco ch3chcoch3 ch3cho ch3choococh3 ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och2o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2ch2co ho2ch2ocho ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho ic3h5ch2oh ic3h5oh ic3h6choh ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7oho1-3 ic4h8 ic4h8o ic4h9o2 ic4h9o2h ic4h9oh ic4ketii n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket23 nc4ket24 o o2 o2c2h4oh o2ch2cho o2ch2och2o2h o2cho oh pc2h4oh pc4h9 pc4h9o2 pc4h9o2h sc2h4oh sc3h5cho sc3h5co sc4h7oh-2ooh-1o2 sc4h7oh-2ooh-3o2 sc4h7oh-2ooh-mo2 sc4h7oh-mooh-1o2 sc4h7oh-mooh-2o2 sc4h7oh-mooh-3o2 sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1o2 sc4h8oh-2 sc4h8oh-2o2 sc4h8oh-2o2h sc4h8oh-3o2 sc4h8oh-3o2h sc4h8oh-mo2 sc4h8oh-mo2h sc4h9 sc4h9o2 sc4h9o2h sc4h9oh sc4ohket2-3 sc4ohket2-m sc4ohketm-2 tc4h9o2 tc4h9o2h u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.271e-05 5.245 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0003244 4.897 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.002463 3.365 Attempt Newton solution of steady-state problem... success. Problem solved on [16] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 3 4 5 6 7 8 9 10 12 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2 c3h6ooh1-2o2 c3h6ooh1-3 c3h6ooh1-3o2 c3h6ooh2-1 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7o c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3 c4h8ooh1-3o2 c4h8ooh1-4o2 c4h8ooh2-3o2 c4h8ooh2-4 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3choococh3 ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2 ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2ch2co ho2ch2ocho ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h8 ic4h9o2 ic4h9o2h ic4h9oh ic4ketii n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket23 nc4ket24 o o2 o2c2h4oh o2ch2cho o2ch2och2o2h o2cho oh pc2h4oh pc4h9 pc4h9o2 pc4h9o2h sc2h4oh sc3h5cho sc3h5co sc4h7oh-2ooh-1o2 sc4h7oh-2ooh-3o2 sc4h7oh-2ooh-mo2 sc4h7oh-3ooh-1o2 sc4h7oh-mooh-1o2 sc4h7oh-mooh-2o2 sc4h7oh-mooh-3o2 sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1o2 sc4h8oh-2 sc4h8oh-2o2 sc4h8oh-2o2h sc4h8oh-3o2 sc4h8oh-3o2h sc4h8oh-mo2 sc4h8oh-mo2h sc4h8ohm sc4h9 sc4h9o2 sc4h9o2h sc4h9oh sc4ohket2-3 sc4ohket2-m sc4ohketm-2 tc4h9o2 tc4h9o2h u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001709 4.803 Attempt Newton solution of steady-state problem... success. Problem solved on [25] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 4 5 6 7 8 9 10 11 12 13 14 15 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh1-4o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8oh ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket23 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 pc4h9o2h sc2h4oh sc3h5cho sc3h5co sc4h7oh-2ooh-3o2 sc4h7oh-mooh-1o2 sc4h7oh-mooh-2o2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-2o2h sc4h8oh-3o2 sc4h8oh-mo2 sc4h8oh-mo2h sc4h9 sc4h9o2 sc4h9o2h sc4h9oh sc4ohketm-2 tc3h6oh tc4h9 tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001709 4.441 Attempt Newton solution of steady-state problem... success. Problem solved on [37] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h8oh ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket23 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 pc4h9o2h sc2h4oh sc3h5cho sc3h5co sc4h7oh-mooh-2o2 sc4h7oho1-m sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h8oh-mo2h sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc3h6oh tc4h9 tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.695e-05 4.708 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001442 4.261 Attempt Newton solution of steady-state problem... success. Problem solved on [52] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h7oho2-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [70] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4ohket1-2 c4ohket1-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket4-1 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9oh tc4h9 tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [97] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 to resolve c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh-1 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket2-4 c4ohket3-1 c4ohket4-2 ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 h h2 h2c4o h2cc h2o2 hcco hccoh hco hcoh ho2 hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2c2h4oh o2ch2cho o2cho pc2h4oh pc4h9o2 sc2h4oh sc4h8oh-mo2 sc4h9o2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [135] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 to resolve c2h3 c2h5 c2h5coch3 c2h5o2 c3h5-a c3h5-t c3h5o c3h5oh c4h4 c4h5-2 c4h6 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-3 c4h7oh1-4 c4h7oho2-4 c4h8-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4ohket1-3 c4ohket3-1 ch2cho ch2ocho ch2oh ch3chchoh ch3coch2 ch3coch2o2 ch3o2 ch3o2h ho2 ic3h7 ic3h7o2 nc3h7 nc3h7o2 nc4ket12 nc4ket13 nc4ket14 o2c2h4oh o2ch2cho sc4h9o2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [176] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 54 55 56 57 60 61 62 63 64 65 66 to resolve c4h8oh-2 c4h8oh-3 c4h8oh-3o2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [187] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 32.80 cm/s with roaming T = 300 K P = 101325.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 300 K pressure 101325 Pa density 1.26374 kg/m^3 mean mol. weight 31.1098 amu 1 kg 1 kmol ----------- ------------ enthalpy -4.3886e+05 -1.365e+07 J internal energy -5.1904e+05 -1.615e+07 J entropy 6707.3 2.087e+05 J/K Gibbs function -2.4511e+06 -7.625e+07 J heat capacity c_p 1068.2 3.323e+04 J/K heat capacity c_v 800.96 2.492e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.199601 0.205305 -26.2852 n2 0.750499 0.675802 -23.3323 nc4h9oh 0.0499002 0.118893 -156.563 [ +440 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.797e-05 4.175 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.703e-05 4.72 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001155 4.861 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.306e-05 5.416 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.3e-05 6.328 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0003333 4.789 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0004218 4.625 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.003203 3.69 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.02736 2.537 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0003844 -1.276 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 7 to resolve T ac3h5ooh c c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket2-1 c4ohket2-4 c4ohket3-1 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001139 5.987 Attempt Newton solution of steady-state problem... success. Problem solved on [17] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 to resolve T ac3h5ooh c c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket2-1 c4ohket2-4 c4ohket3-1 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho2-3 sc4h9o2 sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.375e-05 5.953 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001709 4.772 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.001297 3.943 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.002919 4.193 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.01478 2.693 Attempt Newton solution of steady-state problem... success. Problem solved on [33] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 6 7 8 9 10 11 12 13 14 15 16 17 18 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001709 4.295 Attempt Newton solution of steady-state problem... success. Problem solved on [46] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h8oh-mo2 sc4h9o2 sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [64] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket2-4 c4ohket3-1 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9o2 sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [91] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 64 to resolve c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6ooh1-3o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h71-3 c4h71-4 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4ohket1-3 c4ohket3-1 ch2 ch2(s) ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co h h2 h2c4o h2cc h2o2 hcco hccoh hco hcoh ho2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9o2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [126] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 to resolve c2h3 c2h3oh c2h4 c2h5 c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h8 c4h10 c4h3-i c4h4 c4h5-2 c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h8-1 c4h8-2 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4o2 c4ohket1-3 c4ohket3-1 ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3oh hcco hco ho2 hocho ic3h5oh ic3h7 ic3h7o2 ic4h8 nc3h7 nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [164] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 46 47 48 49 50 51 52 to resolve c4h8oh-3o2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [171] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 17.41 cm/s with roaming T = 300 K P = 101325.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 300 K pressure 101325 Pa density 1.29233 kg/m^3 mean mol. weight 31.8136 amu 1 kg 1 kmol ----------- ------------ enthalpy -5.6337e+05 -1.792e+07 J internal energy -6.4177e+05 -2.042e+07 J entropy 6649.7 2.116e+05 J/K Gibbs function -2.5583e+06 -8.139e+07 J heat capacity c_p 1084.3 3.449e+04 J/K heat capacity c_v 822.91 2.618e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.196335 0.197478 -26.3017 n2 0.73822 0.650041 -23.3488 nc4h9oh 0.065445 0.152481 -156.292 [ +440 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.594e-05 4.923 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0006487 4.517 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.007389 3.572 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 7 to resolve T ac3h5ooh c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h71-3 c4h71-4 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-4o2 c4ohket1-3 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc3h4 ch2 ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6co ic3h7 ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho2-m u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002563 4.573 Attempt Newton solution of steady-state problem... success. Problem solved on [17] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 to resolve T c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6ooh1-2o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 c4ohket2-4 c4ohket3-1 cc3h4 ch2 ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho2-3 sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002563 4.086 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.009853 2.587 Attempt Newton solution of steady-state problem... success. Problem solved on [33] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 to resolve T c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 c4ohket3-1 cc3h4 ch2 ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco ho2 ho2cho hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [57] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 43 44 45 46 47 to resolve T c2h2 c2h3 c2h3cho c2h3choch2 c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1o2 c4h8oh-2 c4h8oh-3o2 c4ohket1-3 ch2 ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7cho nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [85] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 to resolve c2h2 c2h3 c2h3cho c2h3choch2 c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h8 c4h10 c4h2 c4h3-i c4h4 c4h4o c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 ch2 ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3oh ch4 co h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco ho2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7cho nc4h9oh nc4ket13 o o2cho oh pc2h4oh sc2h4oh sc3h5cho ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [116] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 50 51 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 to resolve c2h3 c2h3cho c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h4-a c3h4-p c3h5-a c3h5-t c3h5oh c3h6 c3h6o1-2 c3h8 c4h10 c4h3-i c4h4 c4h4o c4h5-2 c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h8-1 c4h8-2 c4h8o1-2 ch2cho ch2co ch2o ch2oh ch3chchcho ch3chchoh ch3chco ch3cho ch3coch3 ch3o ch3oh ch4 h2c4o h2o2 hcco hccoh hco ho2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic4h10 ic4h8 nc4h9oh o o2cho ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [141] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 71 72 73 to resolve c4h7oh1-3 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [144] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 4.16 cm/s with roaming T = 600 K P = 101325.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 600 K pressure 101325 Pa density 0.601808 kg/m^3 mean mol. weight 29.6297 amu 1 kg 1 kmol ----------- ------------ enthalpy 1.6441e+05 4.871e+06 J internal energy -3959.3 -1.173e+05 J entropy 7572.6 2.244e+05 J/K Gibbs function -4.3791e+06 -1.298e+08 J heat capacity c_p 1120.3 3.319e+04 J/K heat capacity c_v 839.64 2.488e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.206469 0.222978 -26.9607 n2 0.776325 0.733979 -23.9896 nc4h9oh 0.0172058 0.0430427 -105.723 [ +440 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001709 4.781 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.001946 4.176 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 to resolve T ac3h5ooh c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-2ooh-1o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3o2 c4h8oh-4o2 c4ohket1-3 ch2 ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-m u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.594e-05 5.564 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.208e-05 5.675 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.001232 4.076 Attempt Newton solution of steady-state problem... success. Problem solved on [16] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 2 3 4 5 6 7 8 9 10 11 12 to resolve T ac3h5ooh c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh-2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 c4ohket2-1 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho2-m sc4h7oho3-m sc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001709 5.206 Attempt Newton solution of steady-state problem... success. Problem solved on [27] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 1 5 6 7 8 9 10 11 12 13 14 15 16 17 to resolve T ac3h5ooh c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-2 c4ohket1-3 c4ohket2-1 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh point 1 sc2h4oh sc3h5cho sc4h7oho1-m sc4h7oho2-m sc4h9o2 sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [41] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 to resolve T c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 c4ohket3-1 ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9o2 sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [59] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 to resolve T c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-2ooh-1o2 c4h7oh-3ooh-1o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 c4ohket3-1 ch2 ch2(s) ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6co ic3h7 ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [80] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 to resolve T c2h c2h2 c2h3 c2h3cho c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco ho2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h7 ic3h7o2 ic4h10 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc4h9oh nc4ket12 nc4ket13 o o2 o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc3h5cho u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [112] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 33 34 35 36 37 38 39 40 41 42 43 44 45 46 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 to resolve c2h c2h2 c2h3 c2h3cho c2h3oh c2h4 c2h5 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h8 c4h10 c4h2 c4h3-i c4h4 c4h5-2 c4h5oh-13 c4h6 c4h6-2 c4h612 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h8-1 c4h8-2 c4h8oh-1o2 c4h8oh-3o2 ch2cho ch2co ch2o ch2oh ch3 ch3chchoh ch3chco ch3cho ch3coch3 ch3o ch3o2 ch3oh hcco hco ho2 hocho ic3h5oh ic4h10 nc4h9oh nc4ket13 o2cho pc2h4oh ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [148] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 43.66 cm/s with roaming T = 600 K P = 101325.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 600 K pressure 101325 Pa density 0.611042 kg/m^3 mean mol. weight 30.0843 amu 1 kg 1 kmol ----------- ------------ enthalpy 82396 2.479e+06 J internal energy -83427 -2.51e+06 J entropy 7550 2.271e+05 J/K Gibbs function -4.4476e+06 -1.338e+08 J heat capacity c_p 1155.4 3.476e+04 J/K heat capacity c_v 879 2.644e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.20436 0.217365 -26.971 n2 0.768392 0.715501 -23.9999 nc4h9oh 0.027248 0.0671345 -105.263 [ +440 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.136e-05 5.882 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.027e-05 6.086 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 to resolve T ac3h5ooh c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h8oh ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc3h6ohcho tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.531e-05 5.772 Attempt Newton solution of steady-state problem... success. Problem solved on [16] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 3 4 5 6 7 8 9 10 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 cc4h8o ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h8oh ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 pc4h9o2h sc2h4oh sc3h5cho sc3h5co sc4h7oh-mooh-2o2 sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h8oh-2o2 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc3h6ohcho tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001139 5.325 Attempt Newton solution of steady-state problem... success. Problem solved on [24] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 5 6 7 8 9 10 11 12 13 14 15 to resolve T ac3h5ooh c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh1-4o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h8oh ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 pc4h9o2h sc2h4oh sc3h5cho sc3h5co sc4h7oh-mooh-2o2 sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h8oh-2o2 sc4h8oh-mo2 sc4h8ohm sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc3h6ohcho tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002563 4.417 Attempt Newton solution of steady-state problem... success. Problem solved on [35] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 4 8 9 10 11 12 13 14 15 16 17 18 19 21 22 to resolve T ac3h5ooh c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h8oh ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 point 4 sc2h4oh sc3h5cho sc4h7oho1-m sc4h7oho2-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc3h6oh tc4h9 tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [50] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 to resolve T ac3h5ooh c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9oh tc3h6oh tc4h9 tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [66] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 to resolve T c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket2-4 c4ohket3-1 c4ohket4-2 ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h8oh-mo2 sc4h9o2 sc4h9oh tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [90] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 to resolve c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6ooh1-3o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 c4ohket2-4 c4ohket3-1 c4ohket4-2 ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co h h2 h2c4o h2cc h2o2 hcco hccoh hco hcoh ho2 hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h7 ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9o2 sc4h9oh ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [126] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 to resolve c2h2 c2h3 c2h3oh c2h5 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h8 c4h10 c4h2 c4h3-i c4h4 c4h5-2 c4h5-n c4h5oh-13 c4h6 c4h612 c4h6oh1-13 c4h71-3 c4h71-4 c4h7oh-1ooh-3o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h8-1 c4h8-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4o2 c4ohket1-3 c4ohket3-1 ch2cho ch2co ch2ocho ch2oh ch3 ch3chchoh ch3chco ch3coch2 ch3coch2o2 ch3o2 ch3o2h h2cc hcco ho2 ic3h5oh ic3h7 ic3h7o2 ic4h10 nc3h7 nc3h7o2 nc4ket12 nc4ket13 nc4ket14 o2c2h4oh o2cho pc2h4oh sc4h9o2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [168] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 102.65 cm/s with roaming T = 600 K P = 101325.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 600 K pressure 101325 Pa density 0.617094 kg/m^3 mean mol. weight 30.3823 amu 1 kg 1 kmol ----------- ------------ enthalpy 29978 9.108e+05 J internal energy -1.3422e+05 -4.078e+06 J entropy 7535 2.289e+05 J/K Gibbs function -4.491e+06 -1.364e+08 J heat capacity c_p 1177.8 3.578e+04 J/K heat capacity c_v 904.16 2.747e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.202977 0.213777 -26.9778 n2 0.763194 0.70369 -24.0067 nc4h9oh 0.0338295 0.0825329 -105.047 [ +440 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.068e-05 6.115 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.014e-05 6.326 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h8oh ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h7oh-mooh-2o2 sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc3h6ohcho tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.531e-05 5.814 Attempt Newton solution of steady-state problem... success. Problem solved on [16] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 3 4 5 6 7 8 9 10 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h8oh ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 pc4h9o2h sc2h4oh sc3h5cho sc4h7oh-mooh-2o2 sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h8oh-2o2 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc3h6cho tc3h6ohcho tc4h9 tc4h9o2 tc4h9o2h tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.594e-05 5.332 Attempt Newton solution of steady-state problem... success. Problem solved on [24] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 6 7 8 9 10 11 12 13 14 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh1-4o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h8oh ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 pc4h9o2h sc2h4oh sc3h5cho sc3h5co sc4h7oh-mooh-2o2 sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h8oh-2o2 sc4h8oh-mo2 sc4h8oh-mo2h sc4h8ohm sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc3h6ohcho tc4h9 tc4h9o2 tc4h9o2h tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001709 4.344 Attempt Newton solution of steady-state problem... success. Problem solved on [33] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 7 8 9 10 11 12 13 14 15 16 17 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h8oh ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h7oh-mooh-2o2 sc4h7oho1-m sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc3h6oh tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [44] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h7oho2-m sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9oh tc3h6oh tc4h9 tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [60] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9oh tc4h9 tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [82] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 to resolve c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6ooh1-3o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket2-4 c4ohket3-1 c4ohket4-2 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co h h2 h2c4o h2cc h2o2 hcco hccoh hco hcoh ho2 hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9o2 sc4h9oh ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [117] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 74 75 76 to resolve c2h c2h2 c2h3 c2h3oh c2h4 c2h5 c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h8 c4h10 c4h2 c4h3-i c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oho1-3 c4h7oho2-4 c4h8-1 c4h8-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 c4ohket3-1 ch2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3coch2 ch3coch2o2 ch3coch3 ch3o2 ch3o2h h2cc hcco hccoh hco ho2 ic3h5oh ic3h7 ic3h7o2 ic4h10 ic4h7oh ic4h8 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o2c2h4oh o2cho pc2h4oh sc4h9o2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [162] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 43 44 45 46 47 48 49 50 51 52 53 54 55 56 to resolve c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [176] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 123.66 cm/s with roaming T = 600 K P = 101325.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 600 K pressure 101325 Pa density 0.620089 kg/m^3 mean mol. weight 30.5297 amu 1 kg 1 kmol ----------- ------------ enthalpy 4412 1.347e+05 J internal energy -1.5899e+05 -4.854e+06 J entropy 7527.5 2.298e+05 J/K Gibbs function -4.5121e+06 -1.378e+08 J heat capacity c_p 1188.8 3.629e+04 J/K heat capacity c_v 916.43 2.798e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.202293 0.212027 -26.9812 n2 0.76062 0.69793 -24.0101 nc4h9oh 0.037087 0.0900431 -104.955 [ +440 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.136e-05 6.189 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.52e-05 6.234 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h8oh ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h7oh-mooh-2o2 sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc3h6ohcho tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.898e-05 5.933 Attempt Newton solution of steady-state problem... success. Problem solved on [16] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 3 4 5 6 7 8 9 10 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h8oh ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 pc4h9o2h sc2h4oh sc3h5cho sc3h5co sc4h7oh-mooh-2o2 sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h8oh-2o2 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc3h6cho tc3h6ohcho tc4h9 tc4h9o2 tc4h9o2h tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.594e-05 5.126 Attempt Newton solution of steady-state problem... success. Problem solved on [24] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 6 7 8 9 10 11 12 13 14 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh1-4o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h8oh ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 pc4h9o2h sc2h4oh sc3h5cho sc3h5co sc4h7oh-mooh-2o2 sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h8oh-2o2 sc4h8oh-mo2 sc4h8oh-mo2h sc4h8ohm sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc3h6ohcho tc4h9 tc4h9o2 tc4h9o2h tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001709 4.343 Attempt Newton solution of steady-state problem... success. Problem solved on [33] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 7 8 9 10 11 12 13 14 15 16 17 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h8oh ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh oh* pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h7oh-mooh-2o2 sc4h7oho1-m sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc3h6oh tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [44] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h7oho2-m sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9oh tc4h9 tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [59] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9oh tc4h9 tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [81] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 to resolve c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6ooh1-3o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket2-4 c4ohket3-1 c4ohket4-2 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co h h2 h2c4o h2cc h2o2 hcco hccoh hco hcoh ho2 hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9o2 sc4h9oh ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [117] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 73 74 75 76 to resolve c2h c2h2 c2h3 c2h3oh c2h4 c2h5 c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h8 c4h10 c4h2 c4h3-i c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-4 c4h8-1 c4h8-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 c4ohket3-1 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3coch2 ch3coch2o2 ch3coch3 ch3o2 ch3o2h ch3oh h2cc hcco hco ho2 hocho ic3h5oh ic3h7 ic3h7o2 ic4h10 ic4h7oh ic4h8 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o2c2h4oh o2cho pc2h4oh sc2h4oh sc4h9o2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [160] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 41 42 43 44 45 46 47 48 49 50 51 52 53 54 to resolve c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 o2c2h4oh ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [174] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 126.68 cm/s with roaming T = 600 K P = 101325.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 600 K pressure 101325 Pa density 0.623065 kg/m^3 mean mol. weight 30.6762 amu 1 kg 1 kmol ----------- ------------ enthalpy -20738 -6.362e+05 J internal energy -1.8336e+05 -5.625e+06 J entropy 7520.1 2.307e+05 J/K Gibbs function -4.5328e+06 -1.39e+08 J heat capacity c_p 1199.5 3.68e+04 J/K heat capacity c_v 928.5 2.848e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.201613 0.210305 -26.9845 n2 0.758065 0.692263 -24.0134 nc4h9oh 0.0403226 0.0974313 -104.871 [ +440 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.136e-05 6.37 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.027e-05 5.941 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-3 ic4h8 ic4h8o ic4h8oh ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h7oh-mooh-2o2 sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc3h6ohcho tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.797e-05 5.795 Attempt Newton solution of steady-state problem... success. Problem solved on [16] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 3 4 5 6 7 8 9 10 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 cc4h8o ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h8oh ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh oh* pc2h4oh pc4h9o2 pc4h9o2h sc2h4oh sc3h5cho sc3h5co sc4h7oh-mooh-2o2 sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h8oh-2o2 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc3h6cho tc3h6ohcho tc4h9 tc4h9o2 tc4h9o2h tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001139 5.127 Attempt Newton solution of steady-state problem... success. Problem solved on [24] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 6 7 8 9 10 11 12 13 14 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh1-4o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h8oh ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 pc4h9o2h sc2h4oh sc3h5cho sc3h5co sc4h7oh-mooh-2o2 sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h8oh-2o2 sc4h8oh-mo2 sc4h8oh-mo2h sc4h8ohm sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc3h6ohcho tc4h9 tc4h9o2 tc4h9o2h tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001709 4.293 Attempt Newton solution of steady-state problem... success. Problem solved on [33] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 7 8 9 10 11 12 13 14 15 16 17 18 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h8oh ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h7oho1-m sc4h7oho2-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc3h6oh tc4h9 tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [45] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h7oho2-m sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9oh tc3h6oh tc4h9 tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [61] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9oh tc4h9 tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [84] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 to resolve c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6ooh1-3o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4ohket1-2 c4ohket1-3 c4ohket2-4 c4ohket3-1 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co h h2 h2c4o h2cc h2o2 hcco hccoh hco hcoh ho2 hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9o2 sc4h9oh ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [120] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 to resolve c2h3 c2h3oh c2h4 c2h5 c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h8 c4h10 c4h2 c4h3-i c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oho1-3 c4h8-1 c4h8-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 c4ohket3-1 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3coch2 ch3coch2o2 ch3coch3 ch3o2 ch3o2h ch3oh h2cc hcco hco ho2 hocho ic3h5oh ic3h7 ic3h7o2 ic4h10 ic4h7oh ic4h8 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o2c2h4oh o2cho pc2h4oh sc2h4oh sc4h9o2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [160] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 41 42 43 44 45 46 47 48 49 50 51 52 53 115 116 to resolve c2h c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [175] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 123.88 cm/s with roaming T = 600 K P = 101325.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 600 K pressure 101325 Pa density 0.62602 kg/m^3 mean mol. weight 30.8217 amu 1 kg 1 kmol ----------- ------------ enthalpy -45484 -1.402e+06 J internal energy -2.0734e+05 -6.391e+06 J entropy 7512.7 2.316e+05 J/K Gibbs function -4.5531e+06 -1.403e+08 J heat capacity c_p 1210.1 3.73e+04 J/K heat capacity c_v 940.38 2.898e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.200938 0.208612 -26.9879 n2 0.755526 0.686688 -24.0168 nc4h9oh 0.0435365 0.1047 -104.794 [ +440 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.136e-05 6.63 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 6.082e-05 5.275 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 cc4h8o ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-3 ic4h8 ic4h8o ic4h8oh ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc3h6ohcho tc4h9 tc4h9o2 tc4h9o2h tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.797e-05 5.771 Attempt Newton solution of steady-state problem... success. Problem solved on [16] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 3 4 5 6 7 8 9 10 12 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 cc4h8o ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h8oh ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh oh* pc2h4oh pc4h9o2 pc4h9o2h sc2h4oh sc3h5cho sc3h5co sc4h7oh-mooh-2o2 sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h8oh-2o2 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc3h6cho tc3h6ohcho tc4h9 tc4h9o2 tc4h9o2h tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001139 5.189 Attempt Newton solution of steady-state problem... success. Problem solved on [25] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 5 6 7 8 9 10 11 12 13 14 15 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h8oh ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 pc4h9o2h sc2h4oh sc3h5cho sc3h5co sc4h7oh-mooh-2o2 sc4h7oho1-2 sc4h7oho1-m sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h8oh-2o2 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001709 4.343 Attempt Newton solution of steady-state problem... success. Problem solved on [36] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 4 8 9 10 11 12 13 14 15 16 17 18 19 21 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h8oh ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 point 4 sc2h4oh sc3h5cho sc4h7oho2-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc3h6oh tc4h9 tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [50] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9oh tc3h6oh tc4h9 tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [67] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket2-4 c4ohket3-1 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h8oh-mo2 sc4h9o2 sc4h9oh tc4h9 tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [92] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 to resolve c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6ooh1-3o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4ohket1-2 c4ohket1-3 c4ohket2-4 c4ohket3-1 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co h h2 h2c4o h2cc h2o2 hcco hccoh hco hcoh ho2 hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9o2 sc4h9oh ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [130] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 to resolve c2h3 c2h3oh c2h5 c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h8 c4h10 c4h3-i c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6oh1-13 c4h71-3 c4h71-4 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oho1-3 c4h8-1 c4h8-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4o2 c4ohket1-3 c4ohket3-1 ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3coch2 ch3coch2o2 ch3coch3 ch3o2 ch3o2h h2cc hco ho2 ic3h5oh ic3h7 ic3h7o2 ic4h10 ic4h7oh ic4h8 nc3h7 nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o2c2h4oh o2cho pc2h4oh sc2h4oh sc4h9o2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [173] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 45 46 47 48 52 53 to resolve c4h8oh-3 c4h8oh-3o2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [179] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 114.90 cm/s with roaming T = 600 K P = 101325.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 600 K pressure 101325 Pa density 0.631871 kg/m^3 mean mol. weight 31.1098 amu 1 kg 1 kmol ----------- ------------ enthalpy -93798 -2.918e+06 J internal energy -2.5415e+05 -7.907e+06 J entropy 7498.1 2.333e+05 J/K Gibbs function -4.5927e+06 -1.429e+08 J heat capacity c_p 1230.8 3.829e+04 J/K heat capacity c_v 963.57 2.998e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.199601 0.205305 -26.9946 n2 0.750499 0.675802 -24.0235 nc4h9oh 0.0499002 0.118893 -104.658 [ +440 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.898e-05 6.64 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 6.082e-05 5.084 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 cc4h8o ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-3 ic4h8 ic4h8o ic4h8oh ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.594e-05 6.044 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.001946 3.587 Attempt Newton solution of steady-state problem... success. Problem solved on [16] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 3 4 5 6 7 8 9 10 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 cc4h8o ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h8oh ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc3h6ohcho tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001709 4.642 Attempt Newton solution of steady-state problem... success. Problem solved on [24] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 4 5 6 7 8 9 10 11 12 13 14 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h7oho1-m sc4h7oho2-m sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001709 4.381 Attempt Newton solution of steady-state problem... success. Problem solved on [35] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket2-1 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h8oh-mo2 sc4h9o2 sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [49] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4ohket1-2 c4ohket1-3 c4ohket2-4 c4ohket3-1 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9o2 sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [70] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh-2 c3h6ooh1-3o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 c4ohket3-1 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9o2 sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [99] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 to resolve c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oho1-3 c4h7oho1-4 c4h7oho2-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 c4ohket3-1 ch2 ch2(s) ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 h h2 h2c4o h2cc h2o2 hcco hccoh hco ho2 hocho ic3h5ch2oh ic3h5oh ic3h7 ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2c2h4oh o2cho pc2h4oh sc2h4oh sc4h9o2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [140] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 to resolve c2h5 c2h5cho c2h5coch3 c2h5o2 c3h5-a c3h5-s c3h5-t c3h5oh c4h4 c4h5-2 c4h5oh-13 c4h6 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h8-2 c4h8oh-1o2 c4h8oh-2o2 c4h8oh-3o2 c4h8oh-4o2 ch2cho ch2oh ch3chchoh ch3coch3 ch3o2 ho2 ic3h5oh nc4ket13 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [173] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 80.90 cm/s with roaming T = 600 K P = 101325.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 600 K pressure 101325 Pa density 0.646165 kg/m^3 mean mol. weight 31.8136 amu 1 kg 1 kmol ----------- ------------ enthalpy -2.0814e+05 -6.622e+06 J internal energy -3.6495e+05 -1.161e+07 J entropy 7462.6 2.374e+05 J/K Gibbs function -4.6857e+06 -1.491e+08 J heat capacity c_p 1279.8 4.071e+04 J/K heat capacity c_v 1018.4 3.24e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.196335 0.197478 -27.0111 n2 0.73822 0.650041 -24.04 nc4h9oh 0.065445 0.152481 -104.387 [ +440 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001139 4.71 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001442 5.467 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.001642 4.412 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 7 to resolve T ac3h5ooh c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 c4ohket2-4 c4ohket3-1 cc3h4 ch2 ch2(s) ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001709 5.464 Attempt Newton solution of steady-state problem... success. Problem solved on [17] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 to resolve T ac3h5ooh c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h71-3 c4h71-4 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 c4ohket3-1 cc3h4 ch2 ch2(s) ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 ic4h8o n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001709 4.999 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.004379 3.595 Attempt Newton solution of steady-state problem... success. Problem solved on [32] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 to resolve T c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh-2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0003844 4.339 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.01478 2.925 Attempt Newton solution of steady-state problem... success. Problem solved on [51] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 to resolve T c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h8 c3ket13 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4ohket1-3 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [80] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 to resolve T c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1o2 c4h8oh-2 c4h8oh-3o2 cc3h4 ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7cho nc4h9oh nc4ket13 o o2 o2cho oh pc2h4oh sc2h4oh sc3h5cho u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [112] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 30 31 32 33 34 35 36 37 38 39 40 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 to resolve c2h c2h2 c2h3 c2h3cho c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h8 c4h10 c4h2 c4h3-i c4h4 c4h4o c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h8-1 c4h8-2 c4h8o1-2 ch2 ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3coch3 ch3o ch3o2 ch3oh h h2c4o h2cc h2o2 hcco hccoh hco ho2 hocho ic3h5ch2oh ic3h5oh ic4h10 ic4h8 nc4h9oh o o2cho oh pc2h4oh ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [151] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 101 102 to resolve o ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [153] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 22.90 cm/s with roaming T = 900 K P = 101325.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 900 K pressure 101325 Pa density 0.401205 kg/m^3 mean mol. weight 29.6297 amu 1 kg 1 kmol ----------- ------------ enthalpy 5.1544e+05 1.527e+07 J internal energy 2.6289e+05 7.789e+06 J entropy 8045.7 2.384e+05 J/K Gibbs function -6.7257e+06 -1.993e+08 J heat capacity c_p 1217.4 3.607e+04 J/K heat capacity c_v 936.8 2.776e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.206469 0.222978 -27.8639 n2 0.776325 0.733979 -24.8504 nc4h9oh 0.0172058 0.0430427 -92.1668 [ +440 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 9.492e-06 6.016 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001622 4.83 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 to resolve T c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-4 c4h8oh-4o2 ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001139 4.922 Attempt Newton solution of steady-state problem... success. Problem solved on [16] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 3 4 5 6 7 8 9 10 12 to resolve T c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-m sc4h7oho2-m sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [25] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 5 6 7 8 9 10 11 12 13 14 15 to resolve T c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-m sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [36] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 4 8 9 10 11 12 13 14 15 16 17 18 19 21 22 23 to resolve T c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh point 4 sc2h4oh sc3h5cho sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [52] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 to resolve T c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-4 c4h8oh-4o2 cc3h4 ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [68] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 to resolve T c2h c2h2 c2h3 c2h3cho c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-3 c4h8oh-4 ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6co ic3h7 ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc3h5cho u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [92] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 to resolve c2h c2h2 c2h3 c2h3cho c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h8-1 c4h8-2 c4h8oh-1 c4h8oh-2 c4h8oh-4 ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch3 ch3o ch3o2 ch3och3 ch3oh ch4 co h h2 h2c4o h2cc h2o2 hcco hccoh hco ho2 hocho ic3h5ch2oh ic3h5oh ic3h7 ic4h10 ic4h8 n2 nc3h7cho nc4h9oh o o2cho oh pc2h4oh sc2h4oh ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [123] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 to resolve c2h3 c2h5 c3h5-a c4h4 c4h5-2 c4h6 c4h71-3 c4h7oh1-3 c4h7oh1-4 ch2cho hcco ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [141] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 160.64 cm/s with roaming T = 900 K P = 101325.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 900 K pressure 101325 Pa density 0.407361 kg/m^3 mean mol. weight 30.0843 amu 1 kg 1 kmol ----------- ------------ enthalpy 4.4624e+05 1.342e+07 J internal energy 1.9751e+05 5.942e+06 J entropy 8040.2 2.419e+05 J/K Gibbs function -6.79e+06 -2.043e+08 J heat capacity c_p 1266.5 3.81e+04 J/K heat capacity c_v 990.17 2.979e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.20436 0.217365 -27.8741 n2 0.768392 0.715501 -24.8607 nc4h9oh 0.027248 0.0671345 -91.707 [ +440 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.746e-06 6.71 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001216 5.416 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-m sc4h7oho2-3 sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.695e-05 5.491 Attempt Newton solution of steady-state problem... success. Problem solved on [16] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 3 4 5 6 7 8 9 10 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-m sc4h7oho2-3 sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001709 4.391 Attempt Newton solution of steady-state problem... success. Problem solved on [24] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 5 6 7 8 9 10 11 12 13 14 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho oh oh* pc2h4oh sc2h4oh sc3h5cho sc4h9oh tc3h6oh tc4h9 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [34] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 4 8 9 10 11 12 13 14 15 16 17 18 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-3 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh point 4 sc2h4oh sc3h5cho sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [46] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 to resolve T c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9oh tc3h6oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [62] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 to resolve T c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6oh c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [84] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 to resolve T c2h c2h2 c2h2oh c2h3 c2h3cho c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-4 c4h8oh-4o2 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co h h2 h2c4o h2cc h2o2 hcco hccoh hco hcoh ho2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc4h9oh o o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [114] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 35 36 37 38 39 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 to resolve c2h c2h2 c2h3 c2h3cho c2h3oh c2h4 c2h5 c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h8 c4h10 c4h2 c4h3-i c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h8-1 c4h8-2 ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3coch3 ch3o ch3oh h2cc h2o2 hcco hccoh hco ho2 hocho ic3h5oh ic3h7 ic4h10 ic4h7oh ic4h8 nc4h9oh o2cho pc2h4oh sc2h4oh ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [148] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 263.78 cm/s with roaming T = 900 K P = 101325.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 900 K pressure 101325 Pa density 0.411396 kg/m^3 mean mol. weight 30.3823 amu 1 kg 1 kmol ----------- ------------ enthalpy 4.0202e+05 1.221e+07 J internal energy 1.5572e+05 4.731e+06 J entropy 8036.1 2.442e+05 J/K Gibbs function -6.8305e+06 -2.075e+08 J heat capacity c_p 1297.9 3.943e+04 J/K heat capacity c_v 1024.3 3.112e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.202977 0.213777 -27.8809 n2 0.763194 0.70369 -24.8675 nc4h9oh 0.0338295 0.0825329 -91.4907 [ +440 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 9.492e-06 6.203 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0003649 4.719 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-m sc4h7oho2-3 sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.695e-05 5.51 Attempt Newton solution of steady-state problem... success. Problem solved on [16] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 3 4 5 6 7 8 9 10 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho oh oh* pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-m sc4h7oho2-3 sc4h9oh tc3h6oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001139 4.626 Attempt Newton solution of steady-state problem... success. Problem solved on [24] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 5 6 7 8 9 10 11 12 13 14 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-4ooh-1o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho oh oh* pc2h4oh sc2h4oh sc3h5cho sc4h7oho2-3 sc4h9 sc4h9oh tc3h6oh tc4h9 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [34] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 4 8 9 10 11 12 13 14 15 16 17 18 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-3 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho oh oh* pc2h4oh point 4 sc2h4oh sc3h5cho sc4h9oh tc3h6oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [46] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-3 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho oh oh* pc2h4oh sc2h4oh sc3h5cho sc4h9oh tc3h6oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [62] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6oh c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [83] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co h h2 h2c4o h2cc h2o2 hcco hccoh hco hcoh ho2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc4h9oh o o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [113] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 33 34 35 36 37 38 39 40 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 to resolve c2h c2h2 c2h3 c2h3cho c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h8 c4h10 c4h2 c4h3-i c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h8-1 c4h8-2 c4h8oh-1o2 c4h8oh-2 ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch3 ch3o ch3o2 ch3och3 ch3ocho ch3oh ch4 h2cc h2o2 hcco hccoh hco ho2 hocho ic3h5ch2oh ic3h5oh ic3h7 ic4h10 ic4h7oh ic4h8 n2 nc4h9oh o2cho pc2h4oh sc2h4oh ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [151] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 49 to resolve ic3h7o2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [152] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 294.85 cm/s with roaming T = 900 K P = 101325.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 900 K pressure 101325 Pa density 0.413393 kg/m^3 mean mol. weight 30.5297 amu 1 kg 1 kmol ----------- ------------ enthalpy 3.8045e+05 1.161e+07 J internal energy 1.3534e+05 4.132e+06 J entropy 8034 2.453e+05 J/K Gibbs function -6.8502e+06 -2.091e+08 J heat capacity c_p 1313.3 4.009e+04 J/K heat capacity c_v 1040.9 3.178e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.202293 0.212027 -27.8843 n2 0.76062 0.69793 -24.8709 nc4h9oh 0.037087 0.0900431 -91.3987 [ +440 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.625e-06 6.284 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002162 5.111 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-m sc4h7oho2-3 sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.848e-05 5.893 Attempt Newton solution of steady-state problem... success. Problem solved on [16] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 3 4 5 6 7 8 9 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho oh oh* pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-m sc4h7oho2-3 sc4h9oh tc3h6oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.797e-05 5.369 Attempt Newton solution of steady-state problem... success. Problem solved on [23] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 5 6 7 8 9 10 11 12 13 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-4ooh-1o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho oh oh* pc2h4oh sc2h4oh sc3h5cho sc4h7oho2-3 sc4h9 sc4h9oh tc3h6oh tc4h9 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [32] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 4 8 9 10 11 12 13 14 15 16 17 18 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-3 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho oh oh* pc2h4oh point 4 sc2h4oh sc3h5cho sc4h9oh tc3h6oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [44] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-3 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho oh oh* pc2h4oh sc2h4oh sc3h5cho sc4h9oh tc3h6oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [60] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6oh c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [81] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co h h2 h2c4o h2cc h2o2 hcco hccoh hco hcoh ho2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc4h9oh o o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [112] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 33 34 35 36 37 38 39 40 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 to resolve c2h c2h2 c2h3 c2h3cho c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h8 c4h10 c4h2 c4h3-i c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h8-1 c4h8-2 c4h8oh-1o2 c4h8oh-2 ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch3 ch3o ch3o2 ch3och3 ch3ocho ch3oh ch4 h2cc h2o2 hcco hccoh hco ho2 hocho ic3h5ch2oh ic3h5oh ic3h7 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc4h9oh o2cho pc2h4oh sc2h4oh ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [151] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 49 to resolve ic3h7 ic3h7o2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [152] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 298.66 cm/s with roaming T = 900 K P = 101325.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 900 K pressure 101325 Pa density 0.415376 kg/m^3 mean mol. weight 30.6762 amu 1 kg 1 kmol ----------- ------------ enthalpy 3.5923e+05 1.102e+07 J internal energy 1.1529e+05 3.537e+06 J entropy 8031.8 2.464e+05 J/K Gibbs function -6.8694e+06 -2.107e+08 J heat capacity c_p 1328.3 4.075e+04 J/K heat capacity c_v 1057.3 3.243e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.201613 0.210305 -27.8877 n2 0.758065 0.692263 -24.8742 nc4h9oh 0.0403226 0.0974313 -91.3151 [ +440 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.219e-06 6.447 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001622 5.232 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-m sc4h7oho2-3 sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.848e-05 5.945 Attempt Newton solution of steady-state problem... success. Problem solved on [16] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 3 4 5 6 7 8 9 10 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho oh oh* pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-m sc4h7oho2-3 sc4h9oh tc3h6oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.695e-05 5.026 Attempt Newton solution of steady-state problem... success. Problem solved on [24] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 5 6 7 8 9 10 11 12 13 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-4ooh-1o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho oh oh* pc2h4oh sc2h4oh sc3h5cho sc4h7oho2-3 sc4h9 sc4h9oh tc3h6oh tc4h9 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [33] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 4 8 9 10 11 12 13 14 15 16 17 18 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-3 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho oh oh* pc2h4oh point 4 sc2h4oh sc3h5cho sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [45] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho oh oh* pc2h4oh sc2h4oh sc3h5cho sc4h9oh tc3h6oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [61] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6oh c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [82] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co h h2 h2c4o h2cc h2o2 hcco hccoh hco hcoh ho2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc4h9oh o o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [115] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 34 35 36 37 38 39 40 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 to resolve c2h c2h2 c2h3 c2h3cho c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h8 c4h10 c4h2 c4h3-i c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h8-1 c4h8-2 c4h8oh-1o2 c4h8oh-2 ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch3 ch3o ch3o2 ch3och3 ch3ocho ch3oh ch4 h2cc h2o2 hcco hccoh hco ho2 hocho ic3h5ch2oh ic3h5oh ic3h7 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc4h9oh o2cho pc2h4oh sc2h4oh ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [154] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 48 to resolve ic3h7 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [155] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 294.37 cm/s with roaming T = 900 K P = 101325.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 900 K pressure 101325 Pa density 0.417347 kg/m^3 mean mol. weight 30.8217 amu 1 kg 1 kmol ----------- ------------ enthalpy 3.3835e+05 1.043e+07 J internal energy 95567 2.946e+06 J entropy 8029.6 2.475e+05 J/K Gibbs function -6.8883e+06 -2.123e+08 J heat capacity c_p 1343.1 4.14e+04 J/K heat capacity c_v 1073.4 3.308e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.200938 0.208612 -27.891 n2 0.755526 0.686688 -24.8776 nc4h9oh 0.0435365 0.1047 -91.2384 [ +440 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.898e-05 5.91 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-m sc4h7oho2-3 sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.898e-05 6.063 Attempt Newton solution of steady-state problem... success. Problem solved on [16] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 3 4 5 6 7 8 9 10 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho oh oh* pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-m sc4h7oho2-3 sc4h9oh tc3h6oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.797e-05 5.466 Attempt Newton solution of steady-state problem... success. Problem solved on [24] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 5 6 7 8 9 10 11 12 13 14 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho oh oh* pc2h4oh sc2h4oh sc3h5cho sc4h7oho2-3 sc4h9 sc4h9oh tc3h6oh tc4h9 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [34] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 4 8 9 10 11 12 13 14 15 16 17 18 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-3 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho oh oh* pc2h4oh point 4 sc2h4oh sc3h5cho sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [46] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho oh oh* pc2h4oh sc2h4oh sc3h5cho sc4h9oh tc3h6oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [62] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6oh c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [84] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 to resolve c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co h h2 h2c4o h2cc h2o2 hcco hccoh hco hcoh ho2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc4h9oh o o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9oh ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [118] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 34 35 36 37 38 39 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 71 72 73 74 to resolve c2h c2h2 c2h3 c2h3cho c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h8 c4h10 c4h2 c4h3-i c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h8-1 c4h8-2 c4h8oh-1o2 c4h8oh-2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch3 ch3o ch3o2 ch3och3 ch3ocho ch3oh ch4 h2cc h2o2 hcco hccoh hco ho2 hocho ic3h5ch2oh ic3h5oh ic4h10 ic4h7 ic4h7oh ic4h8 nc4h9oh o2cho pc2h4oh sc2h4oh ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [154] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 46 to resolve c4h8oh-1o2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [155] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 281.99 cm/s with roaming T = 900 K P = 101325.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 900 K pressure 101325 Pa density 0.421248 kg/m^3 mean mol. weight 31.1098 amu 1 kg 1 kmol ----------- ------------ enthalpy 2.9759e+05 9.258e+06 J internal energy 57053 1.775e+06 J entropy 8025.1 2.497e+05 J/K Gibbs function -6.925e+06 -2.154e+08 J heat capacity c_p 1372.1 4.269e+04 J/K heat capacity c_v 1104.8 3.437e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.199601 0.205305 -27.8977 n2 0.750499 0.675802 -24.8843 nc4h9oh 0.0499002 0.118893 -91.102 [ +440 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.693e-08 7.414 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.804e-06 6.3 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.938e-13 6.3 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps *********************************************************************** CanteraError thrown by OneDim::timeStep: Time integration failed. *********************************************************************** ******** Initial solve failed; Retrying with energy equation disabled ******** .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.136e-05 2.816 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0003649 1.218 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ********** Solving on 8 point grid with energy equation re-enabled *********** .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001709 5.488 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0009731 4.784 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-m sc4h7oho2-3 sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.898e-05 5.897 Attempt Newton solution of steady-state problem... success. Problem solved on [16] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 3 4 5 6 7 8 9 10 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho oh oh* pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-m sc4h7oho2-3 sc4h9oh tc4h9 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.695e-05 5.115 Attempt Newton solution of steady-state problem... success. Problem solved on [24] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 5 6 7 8 9 10 11 12 13 14 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-3 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho oh oh* pc2h4oh sc2h4oh sc3h5cho sc4h7oho2-3 sc4h9 sc4h9oh tc3h6oh tc4h9 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [34] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 4 8 9 10 11 12 13 14 15 16 17 18 19 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho oh oh* pc2h4oh point 4 sc2h4oh sc3h5cho sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [47] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6oh c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9oh tc3h6oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [65] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6oh c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [92] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 56 57 to resolve c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-3 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-3 c4h8oh-4 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 h h2 h2c4o h2cc h2o2 hcco hccoh hco hcoh ho2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7cho nc4h9oh o o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc3h5cho ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [126] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 35 36 37 38 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 to resolve c2h3 c2h3oh c2h5 c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h8 c4h10 c4h3-i c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h8-1 c4h8-2 ch2cho ch2co ch2o ch2oh ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch3 ch3o ch3ocho ch3oh h2cc h2o2 hco ho2 hocho ic3h5ch2oh ic3h5oh ic4h10 ic4h7oh ic4h8 nc4h9oh o2cho pc2h4oh sc2h4oh ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [155] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 230.53 cm/s with roaming T = 900 K P = 101325.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 900 K pressure 101325 Pa density 0.430777 kg/m^3 mean mol. weight 31.8136 amu 1 kg 1 kmol ----------- ------------ enthalpy 2.0112e+05 6.398e+06 J internal energy -34095 -1.085e+06 J entropy 8013.6 2.549e+05 J/K Gibbs function -7.0111e+06 -2.23e+08 J heat capacity c_p 1440.6 4.583e+04 J/K heat capacity c_v 1179.2 3.752e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.196335 0.197478 -27.9142 n2 0.73822 0.650041 -24.9008 nc4h9oh 0.065445 0.152481 -90.8308 [ +440 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.129e-08 6.871 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 8.018e-07 6.55 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.136e-10 6.543 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.65e-10 6.542 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.091e-10 6.542 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.294e-10 6.542 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.133e-10 6.542 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.328e-11 6.542 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.28e-15 6.542 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps *********************************************************************** CanteraError thrown by OneDim::timeStep: Time integration failed. *********************************************************************** ******** Initial solve failed; Retrying with energy equation disabled ******** .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 8.009e-06 3.08 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002053 1.848 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.005261 -0.007971 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ********** Solving on 8 point grid with energy equation re-enabled *********** .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001709 5.314 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.001946 4.331 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 7 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001139 5.367 Attempt Newton solution of steady-state problem... success. Problem solved on [17] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 3 4 5 6 7 8 9 11 12 13 14 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-m sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002563 4.022 Attempt Newton solution of steady-state problem... success. Problem solved on [28] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 4 5 6 7 8 9 10 11 12 13 14 17 20 21 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-3 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [42] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6oh c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-3 c4h8oh-4 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [58] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 36 37 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6oh c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-2 c4h8oh-3 c4h8oh-4 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc4h9oh o o2 o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [82] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 to resolve c2h c2h2 c2h3 c2h3cho c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-2 c4h8oh-4 cc3h4 ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch3 ch3o ch3o2 ch3och3 ch3ocho ch3oh ch4 h h2c4o h2cc h2o2 hcco hccoh hco hcoh ho2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7cho nc4h9oh o o2cho oh pc2h4oh sc2h4oh sc3h5cho ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [111] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 to resolve c2h3 c2h3cho c2h3oh c2h5 c2h5cho c2h5coch3 c2h5oh c2h6 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h8 c4h10 c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h8-1 c4h8-2 ch2cho ch2co ch2o ch2oh ch3chchcho ch3chchoh ch3chco ch3cho ch3coch3 ch3o ch3oh h2c4o hcco hco ho2 hocho ic3h5ch2oh ic3h5oh ic4h10 ic4h8 nc3h7cho nc4h9oh o2cho ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [134] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 91.81 cm/s with roaming
{300: array([ 0.06950587, 0.2849893 , 0.37829535, 0.39190326, 0.37597871, 0.32797235, 0.17412227, 0.041639 ]), 600: array([ 0.43657525, 1.02646553, 1.23659732, 1.26678074, 1.23876162, 1.14897605, 0.80901746, 0.22898772]), 900: array([ 1.60636263, 2.63775839, 2.94847182, 2.98664313, 2.94367638, 2.8199161 , 2.30525808, 0.91806885])}
def plot_comparison(original_speeds, roaming_speeds):
from matplotlib import gridspec, ticker
plt.figure(figsize=(6,6))
gs = gridspec.GridSpec(2, 1,height_ratios=[2, 1])
ax0 = plt.subplot(gs[0])
colors, markers = 'rgb', (None,None,None)
for temperature, color, marker in zip(temperatures[::-1], colors, markers):
plt.plot(phis,
100.*original_speeds[temperature],
linestyle='-',
color=color,
marker=marker,
label='{} K'.format(temperature),
)
plt.plot(phis,
100.*roaming_speeds[temperature],
linestyle=':',
color=color,
marker=marker,
label=None,
)
ax0.xaxis.set_major_locator(ticker.MultipleLocator(0.5))
plt.legend(loc='best', frameon=False)
plt.xlabel("phi")
plt.ylabel("Flame speed (cm/s)")
plt.ylim()
plt.ylim()
ax1 = plt.subplot(gs[1])
for temperature, color, marker in zip(temperatures[::-1], colors, markers):
changes = (roaming_speeds[temperature]-original_speeds[temperature]) / original_speeds[temperature]
ax1.plot(phis,
100.*changes,
linestyle=':',
color=color,
)
plt.ylabel("Change")
plt.xlabel("phi")
plt.xlim(ax0.get_xlim())
from matplotlib.ticker import FuncFormatter
def percentage(x, pos):
'The two args are the value and tick position'
return '{0:.0g}%'.format(x)
ax1.yaxis.set_major_formatter(FuncFormatter(percentage))
ax1.xaxis.set_major_locator(ticker.MultipleLocator(0.5))
ax1.spines["top"].set_visible(False)
ax1.spines["right"].set_visible(False)
ax1.spines["bottom"].set_visible(False)
plt.axhline(y=0, color='k', linewidth=1)
plot_comparison(original_speeds, roaming00_speeds)
plt.savefig('flamespeed-butanol-00pc.pdf')
Not sure what causes the 0.2% discepancy for the 300K phi=1 case - I have wiped that point from the cache and re-run it and it persists. It ends up using subtly different grids, so is probably just a numerical blip causing a bigger numerical blip. All other cases show no discepancy.
# See how much change when ALPHA = 0.1 (reasonable upper limit)
roaming10_speeds = find_speeds(alpha=0.1)
ALPHA = 0.100000 T = 300 K P = 101325.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 300 K pressure 101325 Pa density 1.20362 kg/m^3 mean mol. weight 29.6297 amu 1 kg 1 kmol ----------- ------------ enthalpy -1.5769e+05 -4.672e+06 J internal energy -2.4187e+05 -7.167e+06 J entropy 6831.9 2.024e+05 J/K Gibbs function -2.2072e+06 -6.54e+07 J heat capacity c_p 1032 3.058e+04 J/K heat capacity c_v 751.38 2.226e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.206469 0.222978 -26.2513 n2 0.776325 0.733979 -23.2985 nc4h9oh 0.0172058 0.0430427 -157.628 [ +440 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001139 4.73 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0004325 3.984 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 7 to resolve T but1yne butanoicacid c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h4 c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 ch2 ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchoh ch3chco ch3cho ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5oh ic3h7 ic3h7o2 ic3h7o2h ic4h10 ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-m sc4h7oho2-m sc4h7oho3-m sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.594e-05 4.401 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.000865 3.469 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.001297 3.03 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002598 4.774 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0003699 4.54 Attempt Newton solution of steady-state problem... success. Problem solved on [17] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 1 2 3 4 5 6 7 8 9 10 11 12 to resolve T ac3h5ooh but1yne butanoicacid c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6ooh1-2o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-3 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 ch2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho hydroxybutan2one hydroxybutan3one ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7oh ic4h8 ic4h8o n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-m sc4h7oho2-m sc4h7oho3-m sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002563 4.776 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0004105 4.63 Attempt Newton solution of steady-state problem... success. Problem solved on [29] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 to resolve T c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 c4ohket3-1 ch2 ch2(s) ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco ho2 ho2cho hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-m sc4h7oho2-m sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.594e-05 4.943 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.000865 3.744 Attempt Newton solution of steady-state problem... success. Problem solved on [44] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 to resolve T c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-2ooh-1o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 c4ohket3-1 ch2 ch2(s) ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [64] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 21 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 to resolve T c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3o2 c4h8oh-4 c4ohket1-3 ch2 ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco ho2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6co ic3h7 ic4h10 ic4h7oh ic4h8 n2 nc3h7cho nc4h9oh nc4ket12 nc4ket13 o o2 o2cho oh pc2h4oh sc2h4oh sc3h5cho u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [87] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 30 31 32 33 34 35 36 37 38 39 40 41 42 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 68 to resolve T c2h c2h2 c2h3 c2h3cho c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h8 c4h10 c4h2 c4h3-i c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-2 ch2 ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3oh ch4 co h h2 h2c4o h2o h2o2 hcco hccoh hco ho2 hocho ic3h5ch2oh ic3h5oh ic3h7 ic4h10 ic4h7oh ic4h8 n2 nc3h7cho nc4h9oh nc4ket13 o o2 o2cho oh pc2h4oh sc2h4oh sc3h5cho u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [118] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 to resolve c2h c2h2 c2h3 c2h3cho c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5coch3 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h8 c4h10 c4h2 c4h3-i c4h4 c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6-2 c4h612 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h8-1 c4h8-2 ch2cho ch2co ch3 ch3chchoh ch3chco ch3cho ch3coch3 ch3o ch3oh ch4 co h2 h2c4o h2o2 hcco hco ho2 hocho ic3h5oh ic4h10 n2 nc4h9oh o o2cho oh ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [134] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 77 78 79 80 81 86 87 to resolve c3h5-a ch2cho ch3 hcco ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [141] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 6.97 cm/s with roaming T = 300 K P = 101325.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 300 K pressure 101325 Pa density 1.22208 kg/m^3 mean mol. weight 30.0843 amu 1 kg 1 kmol ----------- ------------ enthalpy -2.4699e+05 -7.431e+06 J internal energy -3.299e+05 -9.925e+06 J entropy 6793.4 2.044e+05 J/K Gibbs function -2.285e+06 -6.874e+07 J heat capacity c_p 1043.5 3.139e+04 J/K heat capacity c_v 767.13 2.308e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.20436 0.217365 -26.2616 n2 0.768392 0.715501 -23.3087 nc4h9oh 0.027248 0.0671345 -157.168 [ +440 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.746e-06 5.554 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.055e-05 5.206 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002598 4.637 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002774 5.208 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 to resolve T ac3h5ooh but1yne butanoicacid butatriene c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh-1 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h7oho2-m sc4h7oho3-m sc4h8oh-mo2 sc4h9o2 sc4h9o2h u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.848e-05 6.188 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.406e-05 5.712 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0003079 5.536 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001644 4.716 Attempt Newton solution of steady-state problem... success. Problem solved on [16] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 3 4 5 6 7 8 9 10 to resolve Acethoin T ac3h5ooh but1yne butanoicacid c2h c2h2 c2h2oh c2h3 c2h3cho c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2 c3h6ooh1-2o2 c3h6ooh1-3 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7o c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3 c4h8ooh1-3o2 c4h8ooh1-4o2 c4h8ooh2-3o2 c4h8ooh2-4 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3choococh3 ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 formicanhydride h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2ch2co ho2ch2ocho ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al hydroxybutanal ic3h5oh ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7oh ic4h8 ic4h8oh-2o2 ic4h8oh-3o2 ic4h9o2 ic4h9o2h ic4h9oh ic4ketii n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket23 nc4ket24 o o2 o2c2h4oh o2ch2cho o2ch2och2o2h o2cho oh pc2h4oh pc4h9 pc4h9o2 pc4h9o2h sc2h4oh sc3h5cho sc3h5co sc4h7oh-2ooh-1o2 sc4h7oh-2ooh-3o2 sc4h7oh-2ooh-mo2 sc4h7oh-3ooh-1o2 sc4h7oh-mooh-1o2 sc4h7oh-mooh-2o2 sc4h7oh-mooh-3o2 sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1o2 sc4h8oh-2 sc4h8oh-2o2 sc4h8oh-2o2h sc4h8oh-3o2 sc4h8oh-3o2h sc4h8oh-mo2 sc4h8oh-mo2h sc4h9 sc4h9o2 sc4h9o2h sc4h9oh sc4ohket2-1 sc4ohket2-3 sc4ohket2-m sc4ohketm-2 tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.068e-05 5.931 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001825 4.414 Attempt Newton solution of steady-state problem... success. Problem solved on [24] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 4 5 6 7 8 9 10 11 12 13 14 15 to resolve T ac3h5ooh but1yne butanoicacid c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh1-4o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al hydroxybutanal ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h8oh ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket23 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 pc4h9o2h sc2h4oh sc3h5cho sc3h5co sc4h7oh-2ooh-3o2 sc4h7oh-mooh-1o2 sc4h7oh-mooh-2o2 sc4h7oho1-2 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-2o2h sc4h8oh-3o2 sc4h8oh-mo2 sc4h8oh-mo2h sc4h9o2 sc4h9o2h sc4h9oh sc4ohketm-2 tc4h9 tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.695e-05 4.971 Attempt Newton solution of steady-state problem... success. Problem solved on [36] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 to resolve T ac3h5ooh butanoicacid c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h8oh ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket23 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 pc4h9o2h sc2h4oh sc3h5cho sc4h7oh-mooh-2o2 sc4h7oho1-m sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h8oh-mo2h sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [52] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 to resolve T ac3h5ooh butanoicacid c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h7oho2-m sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [69] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 to resolve T butanoicacid c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4ohket1-2 c4ohket1-3 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc3h6o2 hoch2cho hocho hydroxybutan2one hydroxybutan3one ic3h5ch2oh ic3h5cho ic3h5oh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9oh tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [95] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 to resolve c2h c2h2 c2h3 c2h3cho c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h8-1 c4h8-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket2-4 c4ohket3-1 c4ohket4-2 ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 h h2 h2c4o h2cc h2o2 hcco hccoh hco ho2 hoc3h6o2 hoch2cho hocho ic3h5oh ic3h7 ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2c2h4oh o2ch2cho o2cho pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h8oh-mo2 sc4h9o2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [131] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 25 30 31 32 33 34 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 to resolve c2h3 c2h5 c2h5o2 c3h5-a c4h4 c4h6 c4h71-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-3 c4h7oh1-4 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4o2 c4ohket1-3 c4ohket3-1 ch2ocho ch2oh ch3coch2 ch3coch2o2 ch3o2 ic3h7 ic3h7o2 nc3h7 nc3h7o2 nc4ket12 nc4ket13 nc4ket14 o2c2h4oh o2ch2cho sc4h9o2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [176] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 28.55 cm/s with roaming T = 300 K P = 101325.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 300 K pressure 101325 Pa density 1.23419 kg/m^3 mean mol. weight 30.3823 amu 1 kg 1 kmol ----------- ------------ enthalpy -3.0407e+05 -9.238e+06 J internal energy -3.8617e+05 -1.173e+07 J entropy 6768.2 2.056e+05 J/K Gibbs function -2.3345e+06 -7.093e+07 J heat capacity c_p 1050.9 3.193e+04 J/K heat capacity c_v 777.19 2.361e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.202977 0.213777 -26.2684 n2 0.763194 0.70369 -23.3155 nc4h9oh 0.0338295 0.0825329 -156.952 [ +440 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.119e-06 5.748 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001216 5.346 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.082e-05 6.911 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 8.22e-05 5.32 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 to resolve Acethoin T ac3h5ooh but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3 c3h6ooh1-3o2 c3h6ooh2-1 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7o c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3 c4h8ooh1-3o2 c4h8ooh1-4o2 c4h8ooh2-4 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc4h8o ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchoh ch3chco ch3chcoch3 ch3cho ch3choococh3 ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2 ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 formicanhydride h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2ch2ocho ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al hydroxybutanal ic3h5ch2oh ic3h5oh ic3h6choh ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7oh ic4h7oho1-3 ic4h8 ic4h8o ic4h8oh ic4h9o2 ic4h9o2h ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket23 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9 pc4h9o2 pc4h9o2h sc2h4oh sc3h5cho sc3h5co sc4h7oh-2ooh-1o2 sc4h7oh-2ooh-3o2 sc4h7oh-2ooh-mo2 sc4h7oh-mooh-1o2 sc4h7oh-mooh-2o2 sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1o2 sc4h8oh-2 sc4h8oh-2o2 sc4h8oh-2o2h sc4h8oh-3o2 sc4h8oh-3o2h sc4h8oh-mo2 sc4h8oh-mo2h sc4h8ohm sc4h9 sc4h9o2 sc4h9o2h sc4h9oh sc4ohket2-m sc4ohketm-2 tc4h9o2 tc4h9o2h u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.068e-05 5.63 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.027e-05 6.142 Attempt Newton solution of steady-state problem... success. Problem solved on [16] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 3 4 5 6 7 8 9 10 to resolve Acethoin T ac3h5ooh but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2 c3h6ooh1-2o2 c3h6ooh1-3 c3h6ooh1-3o2 c3h6ooh2-1 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7o c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3 c4h8ooh1-3o2 c4h8ooh1-4o2 c4h8ooh2-3o2 c4h8ooh2-4 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchoh ch3chco ch3chcoch3 ch3cho ch3choococh3 ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2 ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 formicanhydride h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2ch2co ho2ch2ocho ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al hydroxybutanal ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o ic3h7o2 ic3h7o2h ic4h10 ic4h7oh ic4h7oho1-3 ic4h8 ic4h8o ic4h8oh ic4h8oh-1o2 ic4h8oh-2o2 ic4h8oh-3o ic4h8oh-3o2 ic4h9o2 ic4h9o2h ic4h9oh ic4ketii n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket23 nc4ket24 o o2 o2c2h4oh o2ch2cho o2ch2och2o2h o2cho oh pc2h4oh pc4h9 pc4h9o2 pc4h9o2h sc2h4oh sc3h5cho sc3h5co sc4h7oh-2ooh-1o2 sc4h7oh-2ooh-3o2 sc4h7oh-2ooh-mo2 sc4h7oh-mooh-1o2 sc4h7oh-mooh-2o2 sc4h7oh-mooh-3o2 sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h8oh-1o2 sc4h8oh-2 sc4h8oh-2o2 sc4h8oh-2o2h sc4h8oh-3o2 sc4h8oh-3o2h sc4h8oh-mo2 sc4h8oh-mo2h sc4h8ohm sc4h9 sc4h9o2 sc4h9o2h sc4h9oh sc4ohket2-3 sc4ohket2-m sc4ohketm-2 tc3h6ohcho tc4h9o2 tc4h9o2h tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.068e-05 5.783 Attempt Newton solution of steady-state problem... success. Problem solved on [24] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 5 6 7 8 9 10 11 12 13 14 15 to resolve T ac3h5ooh but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 ic4h8oh ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket23 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 pc4h9o2h sc2h4oh sc3h5cho sc3h5co sc4h7oh-2ooh-3o2 sc4h7oh-mooh-2o2 sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-2o2h sc4h8oh-3o2 sc4h8oh-mo2 sc4h8oh-mo2h sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc3h6oh tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.594e-05 5.171 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 8.543e-05 4.253 Attempt Newton solution of steady-state problem... success. Problem solved on [35] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 4 8 9 10 11 12 13 14 15 16 17 18 19 21 to resolve T ac3h5ooh but1yne butanoicacid c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h8oh ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket23 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 pc4h9o2h point 4 sc2h4oh sc3h5cho sc3h5co sc4h7oh-mooh-1o2 sc4h7oh-mooh-2o2 sc4h7oho1-m sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h8oh-mo2h sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc3h6oh tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.375e-05 4.763 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001139 4.154 Attempt Newton solution of steady-state problem... success. Problem solved on [49] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 to resolve T ac3h5ooh but1yne butanoicacid c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8oh ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket23 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc3h5co sc4h7oh-mooh-2o2 sc4h7oho1-m sc4h7oho2-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc3h6oh tc4h9 tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [66] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 to resolve T ac3h5ooh butanoicacid c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket4-1 c4ohket4-2 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h8oh-2o2 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [90] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 to resolve c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4ohket1-2 c4ohket1-3 c4ohket2-4 c4ohket3-1 c4ohket4-2 ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co h h2 h2c4o h2cc h2o2 hcco hccoh hco hcoh ho2 hoc3h6o2 hoch2cho hocho hydroxybutan2one hydroxybutan3one ic3h5ch2oh ic3h5cho ic3h5oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9oh tc4h9 tc4h9o2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [126] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 to resolve c2h3 c2h3oh c2h5 c2h5cho c2h5o2 c2h5o2h c2h5oh c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6ooh1-3o2 c3h8 c3ket13 c3ket21 c4h4 c4h5-2 c4h5-n c4h6 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h8-1 c4h8-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-3 c4ohket3-1 c4ohket4-2 ch2ch2cho ch2cho ch2co ch2ocho ch2oh ch3 ch3chchoh ch3chco ch3coch2 ch3coch2o2 ch3o ch3o2 ch3o2h ho2 hoc3h6o2 ic3h5oh ic3h7 ic3h7o2 ic4h10 nc3h7 nc3h7cho nc3h7o2 nc4ket12 nc4ket13 nc4ket14 o2c2h4oh o2ch2cho o2cho pc2h4oh pc4h9o2 sc4h9o2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [166] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 45 46 47 48 49 52 53 54 55 56 57 58 59 60 61 62 63 64 to resolve c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 nc3h7o2 sc4h9o2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [184] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 130 131 to resolve c4h2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [186] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 37.88 cm/s with roaming T = 300 K P = 101325.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 300 K pressure 101325 Pa density 1.24018 kg/m^3 mean mol. weight 30.5297 amu 1 kg 1 kmol ----------- ------------ enthalpy -3.3191e+05 -1.013e+07 J internal energy -4.1361e+05 -1.263e+07 J entropy 6755.8 2.063e+05 J/K Gibbs function -2.3586e+06 -7.201e+07 J heat capacity c_p 1054.4 3.219e+04 J/K heat capacity c_v 782.1 2.388e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.202293 0.212027 -26.2718 n2 0.76062 0.69793 -23.3189 nc4h9oh 0.037087 0.0900431 -156.86 [ +440 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.582e-06 5.79 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.055e-05 5.385 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 9.622e-06 6.544 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 8.118e-06 6.112 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0003844 1.231 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 to resolve Acethoin T ac3h5ooh but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3 c3h6ooh1-3o2 c3h6ooh2-1 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7o c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3 c4h8ooh1-3o2 c4h8ooh1-4o2 c4h8ooh2-4 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc4h8o ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchoh ch3chco ch3chcoch3 ch3cho ch3choococh3 ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2 ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 formicanhydride h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2ch2ocho ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al hydroxybutanal ic3h5ch2oh ic3h5oh ic3h6choh ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7oh ic4h7oho1-3 ic4h8 ic4h8o ic4h8oh ic4h9o2 ic4h9o2h ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket23 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9 pc4h9o2 pc4h9o2h sc2h4oh sc3h5cho sc3h5co sc4h7oh-2ooh-1o2 sc4h7oh-2ooh-3o2 sc4h7oh-2ooh-mo2 sc4h7oh-mooh-1o2 sc4h7oh-mooh-2o2 sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1o2 sc4h8oh-2 sc4h8oh-2o2 sc4h8oh-2o2h sc4h8oh-3o2 sc4h8oh-3o2h sc4h8oh-mo2 sc4h8oh-mo2h sc4h8ohm sc4h9 sc4h9o2 sc4h9o2h sc4h9oh sc4ohket2-m sc4ohketm-2 tc4h9o2 tc4h9o2h u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.068e-05 5.627 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.421e-05 6.313 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.48e-05 5.238 Attempt Newton solution of steady-state problem... success. Problem solved on [16] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 3 4 5 6 7 8 9 10 to resolve Acethoin T ac3h5ooh but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2 c3h6ooh1-2o2 c3h6ooh1-3 c3h6ooh1-3o2 c3h6ooh2-1 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7o c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3 c4h8ooh1-3o2 c4h8ooh1-4o2 c4h8ooh2-3o2 c4h8ooh2-4 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 cc4h8o ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchoh ch3chco ch3chcoch3 ch3cho ch3choococh3 ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2 ch3och2o2 ch3och2o2h ch3och3 ch3ocho ch3oh ch4 co co2 formicanhydride h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2ch2co ho2ch2ocho ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o hoch2o2 hoch2o2h hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al hydroxybutanal ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o ic3h7o2 ic3h7o2h ic4h10 ic4h7oh ic4h7oho1-3 ic4h8 ic4h8o ic4h8oh ic4h8oh-1o2 ic4h8oh-2o2 ic4h8oh-3o ic4h8oh-3o2 ic4h9o2 ic4h9o2h ic4h9oh ic4ketii n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket23 nc4ket24 o o2 o2c2h4oh o2ch2cho o2ch2och2o2h o2cho oh pc2h4oh pc4h9 pc4h9o2 pc4h9o2h sc2h4oh sc3h5cho sc3h5co sc4h7oh-2ooh-1o2 sc4h7oh-2ooh-3o2 sc4h7oh-2ooh-mo2 sc4h7oh-mooh-1o2 sc4h7oh-mooh-2o2 sc4h7oh-mooh-3o2 sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h8oh-1o2 sc4h8oh-2 sc4h8oh-2o2 sc4h8oh-2o2h sc4h8oh-3o2 sc4h8oh-3o2h sc4h8oh-mo2 sc4h8oh-mo2h sc4h8ohm sc4h9 sc4h9o2 sc4h9o2h sc4h9oh sc4ohket2-3 sc4ohket2-m sc4ohketm-2 tc3h6ohcho tc4h9o2 tc4h9o2h tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.068e-05 5.778 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002737 4.555 Attempt Newton solution of steady-state problem... success. Problem solved on [24] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 5 6 7 8 9 10 11 12 13 14 15 to resolve T ac3h5ooh but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3choococh3 ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 ic4h8oh ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket23 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 pc4h9o2h sc2h4oh sc3h5cho sc3h5co sc4h7oh-2ooh-3o2 sc4h7oh-mooh-2o2 sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-2o2h sc4h8oh-3o2 sc4h8oh-mo2 sc4h8oh-mo2h sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc3h6oh tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.688e-05 5.808 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.208e-05 4.748 Attempt Newton solution of steady-state problem... success. Problem solved on [35] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 4 9 10 11 12 13 14 15 16 17 18 19 21 to resolve T ac3h5ooh but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket23 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 pc4h9o2h point 4 sc2h4oh sc3h5cho sc3h5co sc4h7oh-mooh-1o2 sc4h7oh-mooh-2o2 sc4h7oho1-m sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-3o2 sc4h8oh-mo2 sc4h8oh-mo2h sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.695e-05 4.626 Attempt Newton solution of steady-state problem... success. Problem solved on [48] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 to resolve T ac3h5ooh but1yne butanoicacid c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8oh ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc3h5co sc4h7oh-mooh-2o2 sc4h7oho1-m sc4h7oho2-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc3h6oh tc4h9 tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.063e-05 4.522 Attempt Newton solution of steady-state problem... success. Problem solved on [64] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 to resolve T ac3h5ooh butanoicacid c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket4-1 c4ohket4-2 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h8oh-2o2 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [88] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 to resolve c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4ohket1-2 c4ohket1-3 c4ohket2-4 c4ohket3-1 c4ohket4-2 ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co h h2 h2c4o h2cc h2o2 hcco hccoh hco hcoh ho2 hoc3h6o2 hoch2cho hocho hydroxybutan2one hydroxybutan3one ic3h5ch2oh ic3h5cho ic3h5oh ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9oh tc4h9 tc4h9o2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.375e-05 4.012 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.797e-05 3.896 Attempt Newton solution of steady-state problem... success. Problem solved on [125] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 to resolve c2h3 c2h3oh c2h5 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6ooh1-3o2 c3h8 c3ket13 c3ket21 c4h4 c4h5-2 c4h5-n c4h6 c4h612 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-3 c4h7oh1-4 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h8-1 c4h8-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket3-1 c4ohket4-2 ch2ch2cho ch2cho ch2co ch2ocho ch2oh ch3chchoh ch3chco ch3coch2 ch3coch2o2 ch3o ch3o2 ch3o2h ho2 hoc3h6o2 ic3h5oh ic3h7 ic3h7o2 ic4h10 nc3h7 nc3h7cho nc3h7o2 nc4ket12 nc4ket13 nc4ket14 o2c2h4oh o2ch2cho o2cho pc2h4oh pc4h9o2 sc4h9o2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [164] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 43 44 45 46 47 50 51 52 53 54 55 56 57 58 59 60 61 62 to resolve c4h8oh-1 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 nc3h7o2 o2c2h4oh sc4h9o2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [182] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 54 to resolve nc3h7o2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [183] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 39.25 cm/s with roaming T = 300 K P = 101325.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 300 K pressure 101325 Pa density 1.24613 kg/m^3 mean mol. weight 30.6762 amu 1 kg 1 kmol ----------- ------------ enthalpy -3.593e+05 -1.102e+07 J internal energy -4.4061e+05 -1.352e+07 J entropy 6743.5 2.069e+05 J/K Gibbs function -2.3823e+06 -7.308e+07 J heat capacity c_p 1058 3.245e+04 J/K heat capacity c_v 786.93 2.414e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.201613 0.210305 -26.2751 n2 0.758065 0.692263 -23.3223 nc4h9oh 0.0403226 0.0974313 -156.776 [ +440 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.898e-05 5.385 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001081 5.517 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.924e-05 6.242 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 to resolve Acethoin T ac3h5ooh but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3 c3h6ooh1-3o2 c3h6ooh2-1 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7o c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3 c4h8ooh1-3o2 c4h8ooh1-4o2 c4h8ooh2-3o2 c4h8ooh2-4 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchoh ch3chco ch3chcoch3 ch3cho ch3choococh3 ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2 ch3och2o2 ch3och2o2h ch3och3 ch3ocho ch3oh ch4 co co2 formicanhydride h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2ch2ocho ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al hydroxybutanal ic3h5ch2oh ic3h5oh ic3h6choh ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7oh ic4h7oho1-3 ic4h8 ic4h8o ic4h8oh ic4h9o2 ic4h9o2h ic4h9oh ic4ketii n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket23 nc4ket24 o o2 o2c2h4oh o2ch2cho o2ch2och2o2h o2cho oh pc2h4oh pc4h9 pc4h9o2 pc4h9o2h sc2h4oh sc3h5cho sc3h5co sc4h7oh-2ooh-1o2 sc4h7oh-2ooh-3o2 sc4h7oh-2ooh-mo2 sc4h7oh-mooh-1o2 sc4h7oh-mooh-2o2 sc4h7oh-mooh-3o2 sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1o2 sc4h8oh-2 sc4h8oh-2o2 sc4h8oh-2o2h sc4h8oh-3o2 sc4h8oh-3o2h sc4h8oh-mo2 sc4h8oh-mo2h sc4h8ohm sc4h9 sc4h9o2 sc4h9o2h sc4h9oh sc4ohket2-3 sc4ohket2-m sc4ohketm-2 tc4h9o2 tc4h9o2h u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.109e-06 5.763 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.201e-05 5.421 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.055e-05 5.648 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 6.842e-05 5.062 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001539 4.312 Attempt Newton solution of steady-state problem... success. Problem solved on [16] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 3 4 5 6 7 8 9 10 12 to resolve Acethoin T ac3h5ooh but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2 c3h6ooh1-2o2 c3h6ooh1-3 c3h6ooh1-3o2 c3h6ooh2-1 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7o c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3 c4h8ooh1-3o2 c4h8ooh1-4o2 c4h8ooh2-3o2 c4h8ooh2-4 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3choococh3 ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2 ch3och2o2 ch3och2o2h ch3och3 ch3ocho ch3oh ch4 co co2 formicanhydride h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2ch2co ho2ch2ocho ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al hydroxybutanal ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o ic3h7o2 ic3h7o2h ic4h10 ic4h7oh ic4h7oho1-3 ic4h8 ic4h8o ic4h8oh-1o2 ic4h8oh-2o2 ic4h8oh-3o2 ic4h9o2 ic4h9o2h ic4h9oh ic4ketii n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket23 nc4ket24 o o2 o2c2h4oh o2ch2cho o2ch2och2o2h o2cho oh pc2h4oh pc4h9 pc4h9o2 pc4h9o2h sc2h4oh sc3h5cho sc3h5co sc4h7oh-2ooh-1o2 sc4h7oh-2ooh-3o2 sc4h7oh-2ooh-mo2 sc4h7oh-3ooh-1o2 sc4h7oh-3ooh-2o2 sc4h7oh-mooh-1o2 sc4h7oh-mooh-2o2 sc4h7oh-mooh-3o2 sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h8oh-1o2 sc4h8oh-2 sc4h8oh-2o2 sc4h8oh-2o2h sc4h8oh-3o2 sc4h8oh-3o2h sc4h8oh-mo2 sc4h8oh-mo2h sc4h8ohm sc4h9 sc4h9o2 sc4h9o2h sc4h9oh sc4ohket2-3 sc4ohket2-m sc4ohketm-2 tc4h9o2 tc4h9o2h u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.531e-05 5.59 Attempt Newton solution of steady-state problem... success. Problem solved on [25] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 4 5 6 7 8 9 10 11 12 13 14 15 to resolve T ac3h5ooh but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3choococh3 ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 ic4h8oh ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket23 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 pc4h9o2h sc2h4oh sc3h5cho sc3h5co sc4h7oh-2ooh-3o2 sc4h7oh-mooh-1o2 sc4h7oh-mooh-2o2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-2o2h sc4h8oh-3o2 sc4h8oh-mo2 sc4h8oh-mo2h sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc3h6oh tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.625e-06 6.223 Attempt Newton solution of steady-state problem... success. Problem solved on [37] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 10 11 12 13 14 15 16 17 18 19 20 22 23 to resolve T ac3h5ooh but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h8oh ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket23 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 pc4h9o2h sc2h4oh sc3h5cho sc3h5co sc4h7oh-mooh-1o2 sc4h7oh-mooh-2o2 sc4h7oho1-m sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h8oh-mo2h sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc3h6oh tc4h9 tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [50] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 to resolve T ac3h5ooh but1yne butanoicacid c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc3h5co sc4h7oh-mooh-2o2 sc4h7oho2-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc3h6oh tc4h9 tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [66] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 to resolve T butanoicacid c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket4-1 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 ic4h9o2 n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [91] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 to resolve c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket2-4 c4ohket3-1 c4ohket4-2 ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 h h2 h2cc h2o2 hcco hccoh hco hcoh ho2 hoc3h6o2 hoch2cho hocho hydroxybutan3one ic3h5ch2oh ic3h5cho ic3h5oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9oh tc4h9o2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [129] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 to resolve c2h3 c2h3oh c2h5 c2h5coch3 c2h5o2 c2h5o2h c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6ooh1-3o2 c3h8 c3ket13 c3ket21 c4h4 c4h5-2 c4h5-n c4h6 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-3 c4h7oh1-4 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h8-1 c4h8-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-3 c4ohket3-1 ch2ch2cho ch2cho ch2co ch2ocho ch2oh ch3chchoh ch3coch2 ch3coch2o2 ch3o ch3o2 ch3o2h ho2 hoc3h6o2 ic3h5oh ic3h7 ic3h7o2 ic4h10 nc3h7 nc3h7cho nc3h7o2 nc4ket12 nc4ket13 nc4ket14 o2c2h4oh o2ch2cho o2cho pc2h4oh pc4h9o2 sc4h9o2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [169] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 44 45 46 47 50 51 52 53 54 55 56 57 58 59 60 61 62 to resolve c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 nc3h7o2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [186] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 37.64 cm/s with roaming T = 300 K P = 101325.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 300 K pressure 101325 Pa density 1.25204 kg/m^3 mean mol. weight 30.8217 amu 1 kg 1 kmol ----------- ------------ enthalpy -3.8625e+05 -1.19e+07 J internal energy -4.6717e+05 -1.44e+07 J entropy 6731.3 2.075e+05 J/K Gibbs function -2.4056e+06 -7.415e+07 J heat capacity c_p 1061.4 3.272e+04 J/K heat capacity c_v 791.68 2.44e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.200938 0.208612 -26.2785 n2 0.755526 0.686688 -23.3256 nc4h9oh 0.0435365 0.1047 -156.699 [ +440 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.375e-05 4.889 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001442 5.288 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.702e-06 6.861 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 6.495e-05 4.945 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 to resolve Acethoin T ac3h5ooh but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3 c3h6ooh1-3o2 c3h6ooh2-1 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7o c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3 c4h8ooh1-3o2 c4h8ooh1-4o2 c4h8ooh2-3o2 c4h8ooh2-4 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchoh ch3chco ch3chcoch3 ch3cho ch3choococh3 ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och2o2h ch3och3 ch3ocho ch3oh ch4 co co2 formicanhydride h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2ch2co ho2ch2ocho ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al hydroxybutanal ic3h5ch2oh ic3h5oh ic3h6choh ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7oho1-3 ic4h8 ic4h8o ic4h9o2 ic4h9o2h ic4h9oh ic4ketii n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket23 nc4ket24 o o2 o2c2h4oh o2ch2cho o2ch2och2o2h o2cho oh pc2h4oh pc4h9 pc4h9o2 pc4h9o2h sc2h4oh sc3h5cho sc3h5co sc4h7oh-2ooh-1o2 sc4h7oh-2ooh-3o2 sc4h7oh-2ooh-mo2 sc4h7oh-mooh-1o2 sc4h7oh-mooh-2o2 sc4h7oh-mooh-3o2 sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1o2 sc4h8oh-2 sc4h8oh-2o2 sc4h8oh-2o2h sc4h8oh-3o2 sc4h8oh-3o2h sc4h8oh-mo2 sc4h8oh-mo2h sc4h9 sc4h9o2 sc4h9o2h sc4h9oh sc4ohket2-3 sc4ohket2-m sc4ohketm-2 tc4h9o2 tc4h9o2h u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 8.543e-05 5.254 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0006487 4.687 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.003284 3.12 Attempt Newton solution of steady-state problem... success. Problem solved on [16] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 3 4 5 6 7 8 9 10 12 to resolve Acethoin T ac3h5ooh but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2 c3h6ooh1-2o2 c3h6ooh1-3 c3h6ooh1-3o2 c3h6ooh2-1 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7o c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3 c4h8ooh1-3o2 c4h8ooh1-4o2 c4h8ooh2-3o2 c4h8ooh2-4 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3choococh3 ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2 ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 formicanhydride h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2ch2co ho2ch2ocho ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al hydroxybutanal ic3h5ch2oh ic3h5cho ic3h5oh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h8 ic4h9o2 ic4h9o2h ic4h9oh ic4ketii n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket23 nc4ket24 o o2 o2c2h4oh o2ch2cho o2ch2och2o2h o2cho oh pc2h4oh pc4h9 pc4h9o2 pc4h9o2h sc2h4oh sc3h5cho sc3h5co sc4h7oh-2ooh-1o2 sc4h7oh-2ooh-3o2 sc4h7oh-2ooh-mo2 sc4h7oh-3ooh-1o2 sc4h7oh-mooh-1o2 sc4h7oh-mooh-2o2 sc4h7oh-mooh-3o2 sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1o2 sc4h8oh-2 sc4h8oh-2o2 sc4h8oh-2o2h sc4h8oh-3o2 sc4h8oh-3o2h sc4h8oh-mo2 sc4h8oh-mo2h sc4h8ohm sc4h9 sc4h9o2 sc4h9o2h sc4h9oh sc4ohket2-3 sc4ohket2-m sc4ohketm-2 tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001709 4.749 Attempt Newton solution of steady-state problem... success. Problem solved on [25] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 4 5 6 7 8 9 10 11 12 13 14 15 to resolve T ac3h5ooh but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh1-4o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8oh ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket23 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 pc4h9o2h sc2h4oh sc3h5cho sc3h5co sc4h7oh-2ooh-3o2 sc4h7oh-mooh-1o2 sc4h7oh-mooh-2o2 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-2o2h sc4h8oh-3o2 sc4h8oh-mo2 sc4h8oh-mo2h sc4h9 sc4h9o2 sc4h9o2h sc4h9oh sc4ohketm-2 tc3h6oh tc4h9 tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001709 4.439 Attempt Newton solution of steady-state problem... success. Problem solved on [37] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 to resolve T ac3h5ooh but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h8oh ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket23 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 pc4h9o2h sc2h4oh sc3h5cho sc3h5co sc4h7oh-mooh-2o2 sc4h7oho1-m sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h8oh-mo2h sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc3h6oh tc4h9 tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [52] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 to resolve T ac3h5ooh but1yne butanoicacid c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h7oho2-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [70] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 to resolve T butanoicacid c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4ohket1-2 c4ohket1-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket4-1 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc3h6o2 hoch2cho hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9oh tc4h9 tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [97] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 to resolve c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh-1 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket2-4 c4ohket3-1 c4ohket4-2 ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 h h2 h2c4o h2cc h2o2 hcco hccoh hco hcoh ho2 hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2c2h4oh o2ch2cho o2cho pc2h4oh pc4h9o2 sc2h4oh sc4h8oh-mo2 sc4h9o2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [135] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 to resolve c2h3 c2h5 c2h5coch3 c2h5o2 c3h5-a c3h5-t c3h5o c3h5oh c4h4 c4h5-2 c4h6 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-3 c4h7oh1-4 c4h7oho2-4 c4h8-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4ohket1-3 c4ohket3-1 ch2cho ch2ocho ch2oh ch3chchoh ch3coch2 ch3coch2o2 ch3o2 ch3o2h ho2 ic3h7 ic3h7o2 nc3h7 nc3h7o2 nc4ket12 nc4ket13 nc4ket14 o2c2h4oh o2ch2cho sc4h9o2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [176] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 54 55 56 57 60 61 62 63 64 65 66 to resolve c4h8oh-2 c4h8oh-3 c4h8oh-3o2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [187] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 32.83 cm/s with roaming T = 300 K P = 101325.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 300 K pressure 101325 Pa density 1.26374 kg/m^3 mean mol. weight 31.1098 amu 1 kg 1 kmol ----------- ------------ enthalpy -4.3886e+05 -1.365e+07 J internal energy -5.1904e+05 -1.615e+07 J entropy 6707.3 2.087e+05 J/K Gibbs function -2.4511e+06 -7.625e+07 J heat capacity c_p 1068.2 3.323e+04 J/K heat capacity c_v 800.96 2.492e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.199601 0.205305 -26.2852 n2 0.750499 0.675802 -23.3323 nc4h9oh 0.0499002 0.118893 -156.563 [ +440 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001139 4.175 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.041e-05 4.826 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.216e-06 4.839 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.425e-06 4.846 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.194e-05 4.863 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.515e-05 4.884 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 8.897e-05 4.885 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001267 5.805 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.503e-05 6.134 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002568 4.883 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0004876 4.708 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.001234 4.075 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.01406 2.865 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 7 to resolve T ac3h5ooh but1yne butanoicacid butatriene c c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7o c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket2-1 c4ohket2-4 c4ohket3-1 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.594e-05 5.735 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0003844 4.042 Attempt Newton solution of steady-state problem... success. Problem solved on [17] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 to resolve T ac3h5ooh but1yne butatriene c c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket2-1 c4ohket2-4 c4ohket3-1 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho2-3 sc4h9o2 sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.594e-05 5.473 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.001946 3.812 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.004926 3.83 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.1263 1.738 Attempt Newton solution of steady-state problem... success. Problem solved on [33] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 6 7 8 9 10 11 12 13 14 15 16 17 18 to resolve T ac3h5ooh but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [46] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 to resolve T ac3h5ooh but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho hydroxybutan2one hydroxybutan3one ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h8oh-mo2 sc4h9o2 sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [62] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 to resolve T but1yne c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket2-4 c4ohket3-1 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9o2 sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [89] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 62 to resolve c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6ooh1-3o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h71-3 c4h71-4 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4ohket1-3 c4ohket3-1 ch2 ch2(s) ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 h h2 h2c4o h2cc h2o2 hcco hccoh hco hcoh ho2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9o2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [124] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 to resolve c2h3 c2h3oh c2h5 c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h8 c4h10 c4h3-i c4h4 c4h5-2 c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h8-1 c4h8-2 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4o2 c4ohket1-3 c4ohket3-1 ch2cho ch2co ch2o ch2ocho ch2oh ch3chchcho ch3chchoh ch3chco ch3cho ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3oh hcco hco ho2 hocho ic3h5oh ic3h7 ic3h7o2 ic4h8 nc3h7 nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [162] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 44 45 46 47 49 50 to resolve c4h8oh-3o2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [168] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 17.23 cm/s with roaming T = 300 K P = 101325.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 300 K pressure 101325 Pa density 1.29233 kg/m^3 mean mol. weight 31.8136 amu 1 kg 1 kmol ----------- ------------ enthalpy -5.6337e+05 -1.792e+07 J internal energy -6.4177e+05 -2.042e+07 J entropy 6649.7 2.116e+05 J/K Gibbs function -2.5583e+06 -8.139e+07 J heat capacity c_p 1084.3 3.449e+04 J/K heat capacity c_v 822.91 2.618e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.196335 0.197478 -26.3017 n2 0.73822 0.650041 -23.3488 nc4h9oh 0.065445 0.152481 -156.292 [ +440 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.594e-05 4.927 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0004865 4.55 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.008313 3.636 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.09469 2.01 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 7 to resolve T ac3h5ooh but1yne butanoicacid butatriene c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h71-3 c4h71-4 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-4o2 c4ohket1-3 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc3h4 ch2 ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6co ic3h7 ic3h7o2 ic4h10 ic4h7 ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho2-m u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002563 4.526 Attempt Newton solution of steady-state problem... success. Problem solved on [17] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 to resolve T but1yne butatriene c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6ooh1-2o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 c4ohket3-1 cc3h4 ch2 ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho2-3 sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002563 4.072 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.009853 2.577 Attempt Newton solution of steady-state problem... success. Problem solved on [33] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 to resolve T but1yne butatriene c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 c4ohket3-1 cc3h4 ch2 ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco ho2 ho2cho hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [59] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 43 44 45 46 47 48 55 56 57 to resolve T butatriene c2h2 c2h3 c2h3cho c2h3choch2 c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1o2 c4h8oh-2 c4h8oh-3o2 c4ohket1-3 ch2 ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7cho nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [91] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 to resolve c2h2 c2h3 c2h3cho c2h3choch2 c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h8 c4h10 c4h2 c4h3-i c4h4 c4h4o c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 ch2 ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3oh ch4 co h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco ho2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7cho nc4h9oh nc4ket13 o o2cho oh pc2h4oh sc2h4oh sc3h5cho ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [122] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 50 51 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 to resolve c2h3 c2h3cho c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h4-a c3h4-p c3h5-a c3h5oh c3h6 c3h6o1-2 c3h8 c4h10 c4h3-i c4h4 c4h4o c4h5-2 c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h8-1 c4h8-2 c4h8o1-2 ch2cho ch2co ch2o ch2oh ch3chchcho ch3chchoh ch3chco ch3cho ch3coch3 ch3o ch3oh h2c4o h2o2 hcco hccoh hco ho2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic4h10 ic4h8 nc4h9oh o o2cho ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [148] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 72 73 to resolve c4h7oh1-3 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [150] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 4.15 cm/s with roaming T = 600 K P = 101325.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 600 K pressure 101325 Pa density 0.601808 kg/m^3 mean mol. weight 29.6297 amu 1 kg 1 kmol ----------- ------------ enthalpy 1.6441e+05 4.871e+06 J internal energy -3959.3 -1.173e+05 J entropy 7572.6 2.244e+05 J/K Gibbs function -4.3791e+06 -1.298e+08 J heat capacity c_p 1120.3 3.319e+04 J/K heat capacity c_v 839.64 2.488e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.206469 0.222978 -26.9607 n2 0.776325 0.733979 -23.9896 nc4h9oh 0.0172058 0.0430427 -105.723 [ +440 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001709 4.781 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.001946 4.193 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.03325 2.342 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 7 to resolve T ac3h5ooh but1yne c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h71-3 c4h71-4 c4h7oh-2ooh-1o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3o2 c4h8oh-4o2 c4ohket1-3 ch2 ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-m u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.594e-05 5.613 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.208e-05 5.619 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.001232 3.94 Attempt Newton solution of steady-state problem... success. Problem solved on [17] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 2 3 4 5 6 7 8 9 10 11 12 to resolve T ac3h5ooh butanoicacid c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh-2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 c4ohket2-1 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho2-m sc4h7oho3-m sc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001709 5.201 Attempt Newton solution of steady-state problem... success. Problem solved on [28] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 1 5 6 7 8 9 10 11 12 13 14 15 16 17 to resolve T ac3h5ooh butanoicacid c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-2 c4ohket1-3 c4ohket2-1 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh point 1 sc2h4oh sc3h5cho sc4h7oho1-m sc4h7oho2-m sc4h9o2 sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [42] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 to resolve T c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 c4ohket3-1 ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9o2 sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [60] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 to resolve T c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-2ooh-1o2 c4h7oh-3ooh-1o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 c4ohket3-1 ch2 ch2(s) ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6co ic3h7 ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [81] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 to resolve T c2h c2h2 c2h3 c2h3cho c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco ho2 hocho ic3h5ch2oh ic3h5oh ic3h7 ic3h7o2 ic4h10 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc4h9oh nc4ket12 nc4ket13 o o2 o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc3h5cho u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [113] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 33 34 35 36 37 38 39 40 41 42 43 44 45 46 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 to resolve c2h c2h2 c2h3 c2h3cho c2h3oh c2h4 c2h5 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h8 c4h10 c4h2 c4h3-i c4h4 c4h5-2 c4h5oh-13 c4h6 c4h6-2 c4h612 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h8-1 c4h8-2 c4h8oh-1o2 c4h8oh-3o2 ch2cho ch2co ch2o ch2oh ch3 ch3chchoh ch3chco ch3cho ch3coch3 ch3o ch3o2 ch3oh ch4 hcco hco ho2 hocho ic3h5oh ic4h10 nc4h9oh nc4ket13 o2cho pc2h4oh ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [149] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 43.74 cm/s with roaming T = 600 K P = 101325.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 600 K pressure 101325 Pa density 0.611042 kg/m^3 mean mol. weight 30.0843 amu 1 kg 1 kmol ----------- ------------ enthalpy 82396 2.479e+06 J internal energy -83427 -2.51e+06 J entropy 7550 2.271e+05 J/K Gibbs function -4.4476e+06 -1.338e+08 J heat capacity c_p 1155.4 3.476e+04 J/K heat capacity c_v 879 2.644e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.20436 0.217365 -26.971 n2 0.768392 0.715501 -23.9999 nc4h9oh 0.027248 0.0671345 -105.263 [ +440 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.136e-05 5.865 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.027e-05 6.002 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 to resolve T ac3h5ooh but1yne butanoicacid butatriene c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h8oh ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc3h6ohcho tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.594e-05 5.438 Attempt Newton solution of steady-state problem... success. Problem solved on [16] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 3 4 5 6 7 8 9 10 to resolve T ac3h5ooh but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h8oh ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 pc4h9o2h sc2h4oh sc3h5cho sc3h5co sc4h7oh-mooh-2o2 sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h8oh-2o2 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc3h6ohcho tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001139 5.326 Attempt Newton solution of steady-state problem... success. Problem solved on [24] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 5 6 7 8 9 10 11 12 13 14 15 to resolve T ac3h5ooh but1yne butanoicacid c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh1-4o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h8oh ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 pc4h9o2h sc2h4oh sc3h5cho sc3h5co sc4h7oh-mooh-2o2 sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h8oh-2o2 sc4h8oh-mo2 sc4h8ohm sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc3h6ohcho tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002563 4.416 Attempt Newton solution of steady-state problem... success. Problem solved on [35] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 4 8 9 10 11 12 13 14 15 16 17 18 19 21 22 to resolve T ac3h5ooh but1yne butanoicacid c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h8oh ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 point 4 sc2h4oh sc3h5cho sc4h7oho1-m sc4h7oho2-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc3h6oh tc4h9 tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [50] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 to resolve T ac3h5ooh but1yne butanoicacid c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho hydroxybutan3one ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9oh tc3h6oh tc4h9 tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [66] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 to resolve T c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket2-4 c4ohket3-1 c4ohket4-2 ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h8oh-mo2 sc4h9o2 sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [90] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 to resolve c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6ooh1-3o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 c4ohket2-4 c4ohket3-1 c4ohket4-2 ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co h h2 h2c4o h2cc h2o2 hcco hccoh hco hcoh ho2 hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h7 ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9o2 sc4h9oh ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [126] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 to resolve c2h2 c2h3 c2h3oh c2h5 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h8 c4h10 c4h2 c4h3-i c4h4 c4h5-2 c4h5-n c4h6 c4h612 c4h6oh1-13 c4h71-3 c4h71-4 c4h7oh-1ooh-3o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h8-1 c4h8-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4o2 c4ohket1-3 c4ohket3-1 ch2cho ch2co ch2ocho ch2oh ch3 ch3chchoh ch3chco ch3coch2 ch3coch2o2 ch3o2 ch3o2h h2cc hcco ho2 ic3h5oh ic3h7 ic3h7o2 ic4h10 nc3h7 nc3h7o2 nc4ket12 nc4ket13 nc4ket14 o2c2h4oh o2cho pc2h4oh sc4h9o2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [168] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 102.76 cm/s with roaming T = 600 K P = 101325.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 600 K pressure 101325 Pa density 0.617094 kg/m^3 mean mol. weight 30.3823 amu 1 kg 1 kmol ----------- ------------ enthalpy 29978 9.108e+05 J internal energy -1.3422e+05 -4.078e+06 J entropy 7535 2.289e+05 J/K Gibbs function -4.491e+06 -1.364e+08 J heat capacity c_p 1177.8 3.578e+04 J/K heat capacity c_v 904.16 2.747e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.202977 0.213777 -26.9778 n2 0.763194 0.70369 -24.0067 nc4h9oh 0.0338295 0.0825329 -105.047 [ +440 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.068e-05 6.098 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.014e-05 6.324 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 to resolve T ac3h5ooh but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h8oh ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h7oh-mooh-2o2 sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc3h6ohcho tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.797e-05 5.663 Attempt Newton solution of steady-state problem... success. Problem solved on [16] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 3 4 5 6 7 8 9 10 to resolve T ac3h5ooh but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h8oh ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 pc4h9o2h sc2h4oh sc3h5cho sc4h7oh-mooh-2o2 sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h8oh-2o2 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc3h6cho tc3h6ohcho tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.594e-05 5.145 Attempt Newton solution of steady-state problem... success. Problem solved on [24] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 6 7 8 9 10 11 12 13 14 to resolve T ac3h5ooh but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh1-4o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h8oh ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 pc4h9o2h sc2h4oh sc3h5cho sc3h5co sc4h7oh-mooh-2o2 sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h8oh-2o2 sc4h8oh-mo2 sc4h8oh-mo2h sc4h8ohm sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc3h6ohcho tc4h9 tc4h9o2 tc4h9o2h tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001709 4.345 Attempt Newton solution of steady-state problem... success. Problem solved on [33] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 7 8 9 10 11 12 13 14 15 16 17 to resolve T ac3h5ooh but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h8oh ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h7oh-mooh-2o2 sc4h7oho1-m sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc3h6oh tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [44] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 to resolve T ac3h5ooh but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h7oho2-m sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9oh tc3h6oh tc4h9 tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [60] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 to resolve T but1yne c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9oh tc4h9 tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [82] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 to resolve c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6ooh1-3o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket2-4 c4ohket3-1 c4ohket4-2 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co h h2 h2c4o h2cc h2o2 hcco hccoh hco hcoh ho2 hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h9o2 sc4h9oh ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [117] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 74 75 76 to resolve c2h c2h2 c2h3 c2h3oh c2h4 c2h5 c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h8 c4h10 c4h2 c4h3-i c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oho1-3 c4h7oho2-4 c4h8-1 c4h8-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 c4ohket3-1 ch2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h h2cc hcco hccoh hco ho2 ic3h5oh ic3h7 ic3h7o2 ic4h10 ic4h7oh ic4h8 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o2c2h4oh o2cho pc2h4oh sc4h9o2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [162] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 43 44 45 46 47 48 49 50 51 52 53 54 55 56 to resolve c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [176] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 123.76 cm/s with roaming T = 600 K P = 101325.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 600 K pressure 101325 Pa density 0.620089 kg/m^3 mean mol. weight 30.5297 amu 1 kg 1 kmol ----------- ------------ enthalpy 4412 1.347e+05 J internal energy -1.5899e+05 -4.854e+06 J entropy 7527.5 2.298e+05 J/K Gibbs function -4.5121e+06 -1.378e+08 J heat capacity c_p 1188.8 3.629e+04 J/K heat capacity c_v 916.43 2.798e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.202293 0.212027 -26.9812 n2 0.76062 0.69793 -24.0101 nc4h9oh 0.037087 0.0900431 -104.955 [ +440 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.424e-05 6.202 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.604e-05 5.835 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 to resolve T ac3h5ooh but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h8oh ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h7oh-mooh-2o2 sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc3h6ohcho tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.797e-05 5.768 Attempt Newton solution of steady-state problem... success. Problem solved on [16] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 3 4 5 6 7 8 9 10 to resolve T ac3h5ooh but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h8oh ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 pc4h9o2h sc2h4oh sc3h5cho sc3h5co sc4h7oh-mooh-2o2 sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h8oh-2o2 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc3h6cho tc3h6ohcho tc4h9 tc4h9o2 tc4h9o2h tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.594e-05 5.127 Attempt Newton solution of steady-state problem... success. Problem solved on [24] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 6 7 8 9 10 11 12 13 14 to resolve T ac3h5ooh but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh1-4o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h8oh ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 pc4h9o2h sc2h4oh sc3h5cho sc3h5co sc4h7oh-mooh-2o2 sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h8oh-2o2 sc4h8oh-mo2 sc4h8oh-mo2h sc4h8ohm sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc3h6ohcho tc4h9 tc4h9o2 tc4h9o2h tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001709 4.343 Attempt Newton solution of steady-state problem... success. Problem solved on [33] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 7 8 9 10 11 12 13 14 15 16 17 to resolve T ac3h5ooh but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h8oh ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh oh* pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h7oh-mooh-2o2 sc4h7oho1-m sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc3h6oh tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [44] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 to resolve T ac3h5ooh but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h7oho2-m sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9oh tc4h9 tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [59] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 to resolve T but1yne c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9oh tc4h9 tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [81] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 to resolve c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6ooh1-3o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket2-4 c4ohket3-1 c4ohket4-2 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co h h2 h2c4o h2cc h2o2 hcco hccoh hco hcoh ho2 hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9o2 sc4h9oh ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [117] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 73 74 75 76 to resolve c2h c2h2 c2h3 c2h3oh c2h4 c2h5 c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h8 c4h10 c4h2 c4h3-i c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-4 c4h8-1 c4h8-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 c4ohket3-1 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3coch2 ch3coch2o2 ch3coch3 ch3o2 ch3o2h ch3oh h2cc hcco hco ho2 hocho ic3h5oh ic3h7 ic3h7o2 ic4h10 ic4h7oh ic4h8 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o2c2h4oh o2cho pc2h4oh sc2h4oh sc4h9o2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [160] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 41 42 43 44 45 46 47 48 49 50 51 52 53 54 to resolve c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 o2c2h4oh ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [174] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 126.76 cm/s with roaming T = 600 K P = 101325.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 600 K pressure 101325 Pa density 0.623065 kg/m^3 mean mol. weight 30.6762 amu 1 kg 1 kmol ----------- ------------ enthalpy -20738 -6.362e+05 J internal energy -1.8336e+05 -5.625e+06 J entropy 7520.1 2.307e+05 J/K Gibbs function -4.5328e+06 -1.39e+08 J heat capacity c_p 1199.5 3.68e+04 J/K heat capacity c_v 928.5 2.848e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.201613 0.210305 -26.9845 n2 0.758065 0.692263 -24.0134 nc4h9oh 0.0403226 0.0974313 -104.871 [ +440 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.136e-05 6.327 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.281e-05 6.038 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 to resolve T ac3h5ooh but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-3 ic4h8 ic4h8o ic4h8oh ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h7oh-mooh-2o2 sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc3h6ohcho tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.797e-05 5.795 Attempt Newton solution of steady-state problem... success. Problem solved on [16] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 3 4 5 6 7 8 9 10 to resolve T ac3h5ooh but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h8oh ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh oh* pc2h4oh pc4h9o2 pc4h9o2h sc2h4oh sc3h5cho sc3h5co sc4h7oh-mooh-2o2 sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h8oh-2o2 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc3h6cho tc3h6ohcho tc4h9 tc4h9o2 tc4h9o2h tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001139 5.13 Attempt Newton solution of steady-state problem... success. Problem solved on [24] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 6 7 8 9 10 11 12 13 14 to resolve T ac3h5ooh but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh1-4o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h8oh ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 pc4h9o2h sc2h4oh sc3h5cho sc3h5co sc4h7oh-mooh-2o2 sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h8oh-2o2 sc4h8oh-mo2 sc4h8oh-mo2h sc4h8ohm sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc3h6ohcho tc4h9 tc4h9o2 tc4h9o2h tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001709 4.292 Attempt Newton solution of steady-state problem... success. Problem solved on [33] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 7 8 9 10 11 12 13 14 15 16 17 18 to resolve T ac3h5ooh but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h8oh ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h7oho1-m sc4h7oho2-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc3h6oh tc4h9 tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [45] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 to resolve T ac3h5ooh but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho hydroxybutan2one hydroxybutan3one ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h7oho2-m sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9oh tc3h6oh tc4h9 tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [61] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 to resolve T but1yne butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9oh tc4h9 tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [84] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 to resolve c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6ooh1-3o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4ohket1-2 c4ohket1-3 c4ohket2-4 c4ohket3-1 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co h h2 h2c4o h2cc h2o2 hcco hccoh hco hcoh ho2 hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9o2 sc4h9oh ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [120] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 to resolve c2h3 c2h3oh c2h4 c2h5 c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h8 c4h10 c4h2 c4h3-i c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oho1-3 c4h7oho2-4 c4h8-1 c4h8-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 c4ohket3-1 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3coch2 ch3coch2o2 ch3coch3 ch3o2 ch3o2h ch3oh h2cc hcco hco ho2 hocho ic3h5oh ic3h7 ic3h7o2 ic4h10 ic4h7oh ic4h8 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o2c2h4oh o2cho pc2h4oh sc2h4oh sc4h9o2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [160] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 41 42 43 44 45 46 47 48 49 50 51 52 53 115 116 to resolve c2h c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [175] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 123.94 cm/s with roaming T = 600 K P = 101325.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 600 K pressure 101325 Pa density 0.62602 kg/m^3 mean mol. weight 30.8217 amu 1 kg 1 kmol ----------- ------------ enthalpy -45484 -1.402e+06 J internal energy -2.0734e+05 -6.391e+06 J entropy 7512.7 2.316e+05 J/K Gibbs function -4.5531e+06 -1.403e+08 J heat capacity c_p 1210.1 3.73e+04 J/K heat capacity c_v 940.38 2.898e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.200938 0.208612 -26.9879 n2 0.755526 0.686688 -24.0168 nc4h9oh 0.0435365 0.1047 -104.794 [ +440 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.136e-05 6.522 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.055e-05 5.338 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 to resolve T ac3h5ooh but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 cc4h8o ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-3 ic4h8 ic4h8o ic4h8oh ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc3h6ohcho tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.797e-05 5.721 Attempt Newton solution of steady-state problem... success. Problem solved on [16] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 3 4 5 6 7 8 9 10 12 to resolve T ac3h5ooh but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 cc4h8o ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h8oh ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh oh* pc2h4oh pc4h9o2 pc4h9o2h sc2h4oh sc3h5cho sc3h5co sc4h7oh-mooh-2o2 sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h8oh-2o2 sc4h8oh-mo2 sc4h8ohm sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc3h6cho tc3h6ohcho tc4h9 tc4h9o2 tc4h9o2h tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001139 5.187 Attempt Newton solution of steady-state problem... success. Problem solved on [25] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 5 6 7 8 9 10 11 12 13 14 15 to resolve T ac3h5ooh but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h8oh ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 pc4h9o2h sc2h4oh sc3h5cho sc3h5co sc4h7oh-mooh-2o2 sc4h7oho1-2 sc4h7oho1-m sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001709 4.346 Attempt Newton solution of steady-state problem... success. Problem solved on [36] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 4 8 9 10 11 12 13 14 15 16 17 18 19 21 to resolve T ac3h5ooh but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h8oh ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 point 4 sc2h4oh sc3h5cho sc4h7oho1-m sc4h7oho2-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc3h6oh tc4h9 tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [50] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 to resolve T but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho hydroxybutan2one hydroxybutan3one ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9oh tc3h6oh tc4h9 tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [67] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 to resolve T but1yne butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket2-4 c4ohket3-1 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h8oh-mo2 sc4h9o2 sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [92] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 to resolve c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6ooh1-3o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4ohket1-2 c4ohket1-3 c4ohket2-4 c4ohket3-1 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co h h2 h2c4o h2cc h2o2 hcco hccoh hco hcoh ho2 hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9o2 sc4h9oh ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [130] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 to resolve c2h3 c2h3oh c2h5 c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h8 c4h10 c4h3-i c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6oh1-13 c4h71-3 c4h71-4 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oho1-3 c4h8-1 c4h8-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4o2 c4ohket1-3 c4ohket3-1 ch2cho ch2co ch2o ch2ocho ch2oh ch3chchcho ch3chchoh ch3chco ch3cho ch3coch2 ch3coch2o2 ch3coch3 ch3o2 ch3o2h h2cc hco ho2 ic3h5oh ic3h7 ic3h7o2 ic4h10 ic4h7oh ic4h8 nc3h7 nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o2c2h4oh o2cho pc2h4oh sc2h4oh sc4h9o2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [173] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 45 46 47 48 52 53 to resolve c4h8oh-3 c4h8oh-3o2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [179] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 114.94 cm/s with roaming T = 600 K P = 101325.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 600 K pressure 101325 Pa density 0.631871 kg/m^3 mean mol. weight 31.1098 amu 1 kg 1 kmol ----------- ------------ enthalpy -93798 -2.918e+06 J internal energy -2.5415e+05 -7.907e+06 J entropy 7498.1 2.333e+05 J/K Gibbs function -4.5927e+06 -1.429e+08 J heat capacity c_p 1230.8 3.829e+04 J/K heat capacity c_v 963.57 2.998e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.199601 0.205305 -26.9946 n2 0.750499 0.675802 -24.0235 nc4h9oh 0.0499002 0.118893 -104.658 [ +440 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.898e-05 6.339 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.406e-05 5.187 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 to resolve T ac3h5ooh but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 cc4h8o ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-3 ic4h8 ic4h8o ic4h8oh ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.594e-05 5.864 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.001946 3.58 Attempt Newton solution of steady-state problem... success. Problem solved on [16] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 3 4 5 6 7 8 9 10 to resolve T ac3h5ooh but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 cc4h8o ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h8oh ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001709 4.638 Attempt Newton solution of steady-state problem... success. Problem solved on [24] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 4 5 6 7 8 9 10 11 12 13 14 to resolve T ac3h5ooh but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h7oho1-m sc4h7oho2-m sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001709 4.382 Attempt Newton solution of steady-state problem... success. Problem solved on [35] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 to resolve T ac3h5ooh but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket2-1 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho hydroxybutan2one hydroxybutan3one ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h8oh-mo2 sc4h9o2 sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [49] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 to resolve T but1yne butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4ohket1-2 c4ohket1-3 c4ohket2-4 c4ohket3-1 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9o2 sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [70] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 to resolve T but1yne c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh-2 c3h6ooh1-3o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 c4ohket3-1 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9o2 sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [99] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 to resolve c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h71-3 c4h71-4 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oho1-3 c4h7oho1-4 c4h7oho2-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 c4ohket3-1 ch2 ch2(s) ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 h h2 h2c4o h2cc h2o2 hcco hccoh hco ho2 hocho ic3h5ch2oh ic3h5oh ic3h7 ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2c2h4oh o2cho pc2h4oh sc2h4oh sc4h9o2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [140] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 to resolve c2h5cho c2h5coch3 c2h5o2 c3h5-a c3h5-s c3h5-t c3h5oh c4h4 c4h5-2 c4h5oh-13 c4h6 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h8-2 c4h8oh-1o2 c4h8oh-2o2 c4h8oh-3o2 c4h8oh-4o2 ch2cho ch2oh ch3chchoh ch3coch3 ch3o2 ho2 ic3h5oh nc4ket13 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [173] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 80.87 cm/s with roaming T = 600 K P = 101325.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 600 K pressure 101325 Pa density 0.646165 kg/m^3 mean mol. weight 31.8136 amu 1 kg 1 kmol ----------- ------------ enthalpy -2.0814e+05 -6.622e+06 J internal energy -3.6495e+05 -1.161e+07 J entropy 7462.6 2.374e+05 J/K Gibbs function -4.6857e+06 -1.491e+08 J heat capacity c_p 1279.8 4.071e+04 J/K heat capacity c_v 1018.4 3.24e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.196335 0.197478 -27.0111 n2 0.73822 0.650041 -24.04 nc4h9oh 0.065445 0.152481 -104.387 [ +440 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001139 4.841 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001442 5.44 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.001642 4.49 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 7 to resolve T ac3h5ooh but1yne butatriene c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 c4ohket2-4 c4ohket3-1 cc3h4 ch2 ch2(s) ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001709 5.465 Attempt Newton solution of steady-state problem... success. Problem solved on [17] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 to resolve T ac3h5ooh but1yne butatriene c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h71-3 c4h71-4 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 c4ohket3-1 cc3h4 ch2 ch2(s) ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 ic4h8o n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001709 5.007 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.004379 3.582 Attempt Newton solution of steady-state problem... success. Problem solved on [32] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 29 30 to resolve T but1yne butatriene c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh-2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0003844 4.35 Attempt Newton solution of steady-state problem... success. Problem solved on [53] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 to resolve T but1yne c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h8 c3ket13 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4ohket1-3 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [82] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 to resolve T c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1o2 c4h8oh-2 c4h8oh-3o2 cc3h4 ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7cho nc4h9oh nc4ket13 o o2 o2cho oh pc2h4oh sc2h4oh sc3h5cho u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [114] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 30 31 32 33 34 36 37 38 39 40 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 to resolve c2h c2h2 c2h3 c2h3cho c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h8 c4h10 c4h2 c4h3-i c4h4 c4h4o c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h8-1 c4h8-2 c4h8o1-2 ch2 ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3coch3 ch3o ch3o2 ch3oh h h2c4o h2cc h2o2 hcco hccoh hco ho2 hocho ic3h5ch2oh ic3h5oh ic4h10 ic4h8 nc4h9oh o o2cho oh ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [152] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 100 101 to resolve o ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [154] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 22.80 cm/s with roaming T = 900 K P = 101325.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 900 K pressure 101325 Pa density 0.401205 kg/m^3 mean mol. weight 29.6297 amu 1 kg 1 kmol ----------- ------------ enthalpy 5.1544e+05 1.527e+07 J internal energy 2.6289e+05 7.789e+06 J entropy 8045.7 2.384e+05 J/K Gibbs function -6.7257e+06 -1.993e+08 J heat capacity c_p 1217.4 3.607e+04 J/K heat capacity c_v 936.8 2.776e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.206469 0.222978 -27.8639 n2 0.776325 0.733979 -24.8504 nc4h9oh 0.0172058 0.0430427 -92.1668 [ +440 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.424e-05 5.992 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002433 4.743 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 to resolve T but1yne butatriene c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-4 c4h8oh-4o2 ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-m sc4h7oho2-m sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001139 4.922 Attempt Newton solution of steady-state problem... success. Problem solved on [16] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 3 4 5 6 7 8 9 10 12 to resolve T but1yne c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-m sc4h7oho2-m sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [25] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 5 6 7 8 9 10 11 12 13 14 15 to resolve T but1yne c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-m sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [36] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 4 8 9 10 11 12 13 14 15 16 17 18 19 21 22 23 to resolve T but1yne c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh point 4 sc2h4oh sc3h5cho sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [52] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 to resolve T c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-4 c4h8oh-4o2 cc3h4 ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [68] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 to resolve T c2h c2h2 c2h3 c2h3cho c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-3 c4h8oh-4 ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6co ic3h7 ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc3h5cho u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [92] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 to resolve c2h c2h2 c2h3 c2h3cho c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h8-1 c4h8-2 c4h8oh-1 c4h8oh-2 c4h8oh-4 ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch3 ch3o ch3o2 ch3och3 ch3oh ch4 co h h2 h2c4o h2cc h2o2 hcco hccoh hco ho2 hocho ic3h5ch2oh ic3h5oh ic3h7 ic4h10 ic4h8 n2 nc3h7cho nc4h9oh o o2cho oh pc2h4oh sc2h4oh ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [123] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 to resolve c2h3 c2h5 c3h5-a c4h4 c4h6 c4h71-3 c4h7oh1-3 c4h7oh1-4 ch2cho hcco ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [141] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 160.82 cm/s with roaming T = 900 K P = 101325.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 900 K pressure 101325 Pa density 0.407361 kg/m^3 mean mol. weight 30.0843 amu 1 kg 1 kmol ----------- ------------ enthalpy 4.4624e+05 1.342e+07 J internal energy 1.9751e+05 5.942e+06 J entropy 8040.2 2.419e+05 J/K Gibbs function -6.79e+06 -2.043e+08 J heat capacity c_p 1266.5 3.81e+04 J/K heat capacity c_v 990.17 2.979e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.20436 0.217365 -27.8741 n2 0.768392 0.715501 -24.8607 nc4h9oh 0.027248 0.0671345 -91.707 [ +440 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.625e-06 6.395 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001442 5.306 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 to resolve T but1yne butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-m sc4h7oho2-3 sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.695e-05 5.416 Attempt Newton solution of steady-state problem... success. Problem solved on [16] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 3 4 5 6 7 8 9 10 to resolve T but1yne butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-m sc4h7oho2-3 sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001709 4.384 Attempt Newton solution of steady-state problem... success. Problem solved on [24] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 5 6 7 8 9 10 11 12 13 14 to resolve T but1yne butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho oh oh* pc2h4oh sc2h4oh sc3h5cho sc4h9oh tc3h6oh tc4h9 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [34] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 4 8 9 10 11 12 13 14 15 16 17 18 to resolve T but1yne butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-3 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh point 4 sc2h4oh sc3h5cho sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [46] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 to resolve T but1yne butatriene c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9oh tc3h6oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [62] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 to resolve T but1yne c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6oh c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [84] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 to resolve T c2h c2h2 c2h2oh c2h3 c2h3cho c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-4 c4h8oh-4o2 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co h h2 h2c4o h2cc h2o2 hcco hccoh hco hcoh ho2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc4h9oh o o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [114] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 35 36 37 38 39 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 to resolve c2h c2h2 c2h3 c2h3cho c2h3oh c2h4 c2h5 c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h8 c4h10 c4h2 c4h3-i c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h8-1 c4h8-2 ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3coch3 ch3o ch3oh h2cc h2o2 hcco hccoh hco ho2 hocho ic3h5oh ic3h7 ic4h10 ic4h7oh ic4h8 nc4h9oh o2cho pc2h4oh sc2h4oh ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [148] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 263.89 cm/s with roaming T = 900 K P = 101325.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 900 K pressure 101325 Pa density 0.411396 kg/m^3 mean mol. weight 30.3823 amu 1 kg 1 kmol ----------- ------------ enthalpy 4.0202e+05 1.221e+07 J internal energy 1.5572e+05 4.731e+06 J entropy 8036.1 2.442e+05 J/K Gibbs function -6.8305e+06 -2.075e+08 J heat capacity c_p 1297.9 3.943e+04 J/K heat capacity c_v 1024.3 3.112e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.202977 0.213777 -27.8809 n2 0.763194 0.70369 -24.8675 nc4h9oh 0.0338295 0.0825329 -91.4907 [ +440 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 9.492e-06 6.206 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0003649 4.721 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 to resolve T but1yne butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-m sc4h7oho2-3 sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001139 5.015 Attempt Newton solution of steady-state problem... success. Problem solved on [16] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 3 4 5 6 7 8 9 10 to resolve T but1yne butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho oh oh* pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-m sc4h7oho2-3 sc4h9oh tc3h6oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001709 3.982 Attempt Newton solution of steady-state problem... success. Problem solved on [24] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 5 6 7 8 9 10 11 12 13 14 to resolve T but1yne butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-4ooh-1o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho oh oh* pc2h4oh sc2h4oh sc3h5cho sc4h7oho2-3 sc4h9 sc4h9oh tc3h6oh tc4h9 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [34] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 4 8 9 10 11 12 13 14 15 16 17 18 to resolve T but1yne butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-3 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho oh oh* pc2h4oh point 4 sc2h4oh sc3h5cho sc4h9oh tc3h6oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [46] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 to resolve T but1yne butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-3 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho oh oh* pc2h4oh sc2h4oh sc3h5cho sc4h9oh tc3h6oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [62] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 to resolve T but1yne butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6oh c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [83] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 to resolve T but1yne c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co h h2 h2c4o h2cc h2o2 hcco hccoh hco hcoh ho2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc4h9oh o o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [113] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 33 34 35 36 37 38 39 40 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 to resolve c2h c2h2 c2h3 c2h3cho c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h8 c4h10 c4h2 c4h3-i c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h8-1 c4h8-2 c4h8oh-1o2 c4h8oh-2 ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch3 ch3o ch3o2 ch3och3 ch3ocho ch3oh ch4 h2cc h2o2 hcco hccoh hco ho2 hocho ic3h5ch2oh ic3h5oh ic3h7 ic4h10 ic4h7oh ic4h8 n2 nc4h9oh o2cho pc2h4oh sc2h4oh ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [151] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 49 to resolve ic3h7o2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [152] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 294.88 cm/s with roaming T = 900 K P = 101325.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 900 K pressure 101325 Pa density 0.413393 kg/m^3 mean mol. weight 30.5297 amu 1 kg 1 kmol ----------- ------------ enthalpy 3.8045e+05 1.161e+07 J internal energy 1.3534e+05 4.132e+06 J entropy 8034 2.453e+05 J/K Gibbs function -6.8502e+06 -2.091e+08 J heat capacity c_p 1313.3 4.009e+04 J/K heat capacity c_v 1040.9 3.178e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.202293 0.212027 -27.8843 n2 0.76062 0.69793 -24.8709 nc4h9oh 0.037087 0.0900431 -91.3987 [ +440 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.625e-06 6.327 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002162 5.117 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 to resolve T but1yne butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-m sc4h7oho2-3 sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.695e-05 5.434 Attempt Newton solution of steady-state problem... success. Problem solved on [16] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 3 4 5 6 7 8 9 to resolve T but1yne butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho oh oh* pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-m sc4h7oho2-3 sc4h9oh tc3h6oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.797e-05 5.369 Attempt Newton solution of steady-state problem... success. Problem solved on [23] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 5 6 7 8 9 10 11 12 13 to resolve T but1yne butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-4ooh-1o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho oh oh* pc2h4oh sc2h4oh sc3h5cho sc4h7oho2-3 sc4h9 sc4h9oh tc3h6oh tc4h9 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [32] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 4 8 9 10 11 12 13 14 15 16 17 18 to resolve T but1yne butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-3 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho oh oh* pc2h4oh point 4 sc2h4oh sc3h5cho sc4h9oh tc3h6oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [44] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 to resolve T but1yne butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-3 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho oh oh* pc2h4oh sc2h4oh sc3h5cho sc4h9oh tc3h6oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [60] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 to resolve T but1yne butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6oh c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [81] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 to resolve T but1yne c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co h h2 h2c4o h2cc h2o2 hcco hccoh hco hcoh ho2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc4h9oh o o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [112] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 33 34 35 36 37 38 39 40 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 to resolve c2h c2h2 c2h3 c2h3cho c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h8 c4h10 c4h2 c4h3-i c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h8-1 c4h8-2 c4h8oh-1o2 c4h8oh-2 ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch3 ch3o ch3o2 ch3och3 ch3ocho ch3oh ch4 h2cc h2o2 hcco hccoh hco ho2 hocho ic3h5ch2oh ic3h5oh ic3h7 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc4h9oh o2cho pc2h4oh sc2h4oh ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [151] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 49 to resolve c2h5o2 ic3h7 ic3h7o2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [152] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 298.65 cm/s with roaming T = 900 K P = 101325.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 900 K pressure 101325 Pa density 0.415376 kg/m^3 mean mol. weight 30.6762 amu 1 kg 1 kmol ----------- ------------ enthalpy 3.5923e+05 1.102e+07 J internal energy 1.1529e+05 3.537e+06 J entropy 8031.8 2.464e+05 J/K Gibbs function -6.8694e+06 -2.107e+08 J heat capacity c_p 1328.3 4.075e+04 J/K heat capacity c_v 1057.3 3.243e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.201613 0.210305 -27.8877 n2 0.758065 0.692263 -24.8742 nc4h9oh 0.0403226 0.0974313 -91.3151 [ +440 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.219e-06 6.466 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001622 5.233 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 to resolve T but1yne butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-m sc4h7oho2-3 sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.848e-05 5.945 Attempt Newton solution of steady-state problem... success. Problem solved on [16] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 3 4 5 6 7 8 9 10 to resolve T but1yne butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho oh oh* pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-m sc4h7oho2-3 sc4h9oh tc3h6oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.695e-05 5.026 Attempt Newton solution of steady-state problem... success. Problem solved on [24] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 5 6 7 8 9 10 11 12 13 to resolve T but1yne butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-4ooh-1o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho oh oh* pc2h4oh sc2h4oh sc3h5cho sc4h7oho2-3 sc4h9 sc4h9oh tc3h6oh tc4h9 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [33] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 4 8 9 10 11 12 13 14 15 16 17 18 to resolve T but1yne butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-3 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho oh oh* pc2h4oh point 4 sc2h4oh sc3h5cho sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [45] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 to resolve T but1yne butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho oh oh* pc2h4oh sc2h4oh sc3h5cho sc4h9oh tc3h6oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [61] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 to resolve T but1yne butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6oh c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [82] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 to resolve T but1yne c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co h h2 h2c4o h2cc h2o2 hcco hccoh hco hcoh ho2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc4h9oh o o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [115] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 34 35 36 37 38 39 40 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 to resolve c2h c2h2 c2h3 c2h3cho c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h8 c4h10 c4h2 c4h3-i c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h8-1 c4h8-2 c4h8oh-1o2 c4h8oh-2 ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch3 ch3o ch3o2 ch3och3 ch3ocho ch3oh ch4 h2cc h2o2 hcco hccoh hco ho2 hocho ic3h5ch2oh ic3h5oh ic3h7 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc4h9oh o2cho pc2h4oh sc2h4oh ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [154] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 294.49 cm/s with roaming T = 900 K P = 101325.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 900 K pressure 101325 Pa density 0.417347 kg/m^3 mean mol. weight 30.8217 amu 1 kg 1 kmol ----------- ------------ enthalpy 3.3835e+05 1.043e+07 J internal energy 95567 2.946e+06 J entropy 8029.6 2.475e+05 J/K Gibbs function -6.8883e+06 -2.123e+08 J heat capacity c_p 1343.1 4.14e+04 J/K heat capacity c_v 1073.4 3.308e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.200938 0.208612 -27.891 n2 0.755526 0.686688 -24.8776 nc4h9oh 0.0435365 0.1047 -91.2384 [ +440 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.898e-05 5.91 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 to resolve T but1yne butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-m sc4h7oho2-3 sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.898e-05 6.064 Attempt Newton solution of steady-state problem... success. Problem solved on [16] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 3 4 5 6 7 8 9 10 to resolve T but1yne butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho oh oh* pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-m sc4h7oho2-3 sc4h9oh tc3h6oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.695e-05 5.179 Attempt Newton solution of steady-state problem... success. Problem solved on [24] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 5 6 7 8 9 10 11 12 13 14 to resolve T but1yne butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho oh oh* pc2h4oh sc2h4oh sc3h5cho sc4h7oho2-3 sc4h9 sc4h9oh tc3h6oh tc4h9 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [34] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 4 8 9 10 11 12 13 14 15 16 17 18 to resolve T but1yne butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-3 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho oh oh* pc2h4oh point 4 sc2h4oh sc3h5cho sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [46] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 to resolve T but1yne butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho oh oh* pc2h4oh sc2h4oh sc3h5cho sc4h9oh tc3h6oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [62] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 to resolve T but1yne butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6oh c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [84] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 to resolve but1yne c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co h h2 h2c4o h2cc h2o2 hcco hccoh hco hcoh ho2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc4h9oh o o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9oh ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [118] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 34 35 36 37 38 39 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 71 72 73 74 to resolve c2h c2h2 c2h3 c2h3cho c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h8 c4h10 c4h2 c4h3-i c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h8-1 c4h8-2 c4h8oh-1o2 c4h8oh-2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch3 ch3o ch3o2 ch3och3 ch3ocho ch3oh ch4 h2cc h2o2 hcco hccoh hco ho2 hocho ic3h5ch2oh ic3h5oh ic4h10 ic4h7 ic4h7oh ic4h8 nc4h9oh o2cho pc2h4oh sc2h4oh ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [154] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 46 to resolve c4h8oh-1o2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [155] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 281.88 cm/s with roaming T = 900 K P = 101325.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 900 K pressure 101325 Pa density 0.421248 kg/m^3 mean mol. weight 31.1098 amu 1 kg 1 kmol ----------- ------------ enthalpy 2.9759e+05 9.258e+06 J internal energy 57053 1.775e+06 J entropy 8025.1 2.497e+05 J/K Gibbs function -6.925e+06 -2.154e+08 J heat capacity c_p 1372.1 4.269e+04 J/K heat capacity c_v 1104.8 3.437e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.199601 0.205305 -27.8977 n2 0.750499 0.675802 -24.8843 nc4h9oh 0.0499002 0.118893 -91.102 [ +440 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.693e-08 7.399 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.804e-06 6.19 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 9.689e-14 6.191 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps *********************************************************************** CanteraError thrown by OneDim::timeStep: Time integration failed. *********************************************************************** ******** Initial solve failed; Retrying with energy equation disabled ******** .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.136e-05 2.807 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0003649 1.293 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ********** Solving on 8 point grid with energy equation re-enabled *********** .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001709 5.488 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.001297 4.523 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 to resolve T but1yne butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-m sc4h7oho2-3 sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.898e-05 5.878 Attempt Newton solution of steady-state problem... success. Problem solved on [16] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 3 4 5 6 7 8 9 10 to resolve T but1yne butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho oh oh* pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-m sc4h7oho2-3 sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.695e-05 5.115 Attempt Newton solution of steady-state problem... success. Problem solved on [24] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 5 6 7 8 9 10 11 12 13 14 to resolve T but1yne butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-3 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho oh oh* pc2h4oh sc2h4oh sc3h5cho sc4h7oho2-3 sc4h9 sc4h9oh tc3h6oh tc4h9 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [34] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 4 8 9 10 11 12 13 14 15 16 17 18 19 to resolve T but1yne butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho oh oh* pc2h4oh point 4 sc2h4oh sc3h5cho sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [47] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 to resolve T but1yne butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6oh c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9oh tc3h6oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [65] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 to resolve T but1yne butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6oh c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [92] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 56 57 to resolve but1yne c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-3 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-3 c4h8oh-4 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 h h2 h2c4o h2cc h2o2 hcco hccoh hco hcoh ho2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7cho nc4h9oh o o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc3h5cho ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [126] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 35 36 37 38 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 to resolve c2h3 c2h3oh c2h5 c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h8 c4h10 c4h3-i c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h8-1 c4h8-2 ch2cho ch2co ch2o ch2oh ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch3 ch3o ch3ocho ch3oh h2cc h2o2 hco ho2 hocho ic3h5ch2oh ic3h5oh ic4h10 ic4h7oh ic4h8 nc4h9oh o2cho pc2h4oh sc2h4oh ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [155] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 230.28 cm/s with roaming T = 900 K P = 101325.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 900 K pressure 101325 Pa density 0.430777 kg/m^3 mean mol. weight 31.8136 amu 1 kg 1 kmol ----------- ------------ enthalpy 2.0112e+05 6.398e+06 J internal energy -34095 -1.085e+06 J entropy 8013.6 2.549e+05 J/K Gibbs function -7.0111e+06 -2.23e+08 J heat capacity c_p 1440.6 4.583e+04 J/K heat capacity c_v 1179.2 3.752e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.196335 0.197478 -27.9142 n2 0.73822 0.650041 -24.9008 nc4h9oh 0.065445 0.152481 -90.8308 [ +440 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.086e-08 6.855 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 8.018e-07 6.584 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.94e-11 6.307 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.617e-15 6.307 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps *********************************************************************** CanteraError thrown by OneDim::timeStep: Time integration failed. *********************************************************************** ******** Initial solve failed; Retrying with energy equation disabled ******** .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.204e-05 2.151 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0008211 0.8876 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ********** Solving on 8 point grid with energy equation re-enabled *********** .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001709 5.332 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.001946 4.339 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 7 to resolve T but1yne butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001139 5.373 Attempt Newton solution of steady-state problem... success. Problem solved on [17] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 3 4 5 6 7 8 9 11 12 13 14 to resolve T but1yne butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-m sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002563 4.02 Attempt Newton solution of steady-state problem... success. Problem solved on [28] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 4 5 6 7 8 9 10 11 12 13 14 17 20 21 to resolve T but1yne butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-3 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [42] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 to resolve T but1yne butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6oh c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-3 c4h8oh-4 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [58] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 36 37 to resolve T but1yne butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6oh c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-2 c4h8oh-3 c4h8oh-4 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch3 ch3o ch3o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc4h9oh o o2 o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [82] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 to resolve but1yne c2h c2h2 c2h3 c2h3cho c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-2 c4h8oh-4 cc3h4 ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch3 ch3o ch3o2 ch3och3 ch3ocho ch3oh ch4 h h2c4o h2cc h2o2 hcco hccoh hco hcoh ho2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7cho nc4h9oh o o2cho oh pc2h4oh sc2h4oh sc3h5cho ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [111] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 to resolve c2h3cho c2h3oh c2h5 c2h5cho c2h5coch3 c2h5oh c2h6 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h8 c4h10 c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h8-1 c4h8-2 ch2cho ch2co ch2o ch2oh ch3chchcho ch3chchoh ch3chco ch3cho ch3coch3 ch3o ch3oh h2c4o hcco hco ho2 hocho ic3h5ch2oh ic3h5oh ic4h10 ic4h8 nc3h7cho nc4h9oh o2cho ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [134] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 91.37 cm/s with roaming
plot_comparison(original_speeds, roaming10_speeds)
plt.savefig('flamespeed-butanol-10pc.pdf')
original_speeds_50atm = find_original_speeds(pressure_atm=50.)
roaming10_speeds_50atm = find_speeds(alpha=0.1, pressure_atm=50.)
T = 300 K P = 5066250.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 300 K pressure 5.06625e+06 Pa density 60.1808 kg/m^3 mean mol. weight 29.6297 amu 1 kg 1 kmol ----------- ------------ enthalpy -1.5769e+05 -4.672e+06 J internal energy -2.4187e+05 -7.167e+06 J entropy 5734.1 1.699e+05 J/K Gibbs function -1.8779e+06 -5.564e+07 J heat capacity c_p 1032 3.058e+04 J/K heat capacity c_v 751.38 2.226e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.206469 0.222978 -22.3393 n2 0.776325 0.733979 -19.3864 nc4h9oh 0.0172058 0.0430427 -153.716 [ +428 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.204e-05 3.434 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0005474 5.009 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002598 4.569 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0004161 4.407 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.00711 2.761 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.02562 2.076 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.03078 1.898 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 to resolve T ac3h5ooh c2h2 c2h3cho c2h3coch3 c2h3oh c2h4 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5oh c3h6 c3h6ooh1-2o2 c3ket12 c3ket13 c3ket21 c4h2 c4h4 c4h5oh-13 c4h6 c4h6-2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-4 c4h7oh2-1 c4h7oho1-3 c4h7oho1-4 c4h8-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 c4ohket4-3 ch2ch2cho ch2co ch2o ch2ocho ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co3 ch3co3h ch3coch2o2 ch3coch3 ch3o2 ch3o2h ch3ocho ch3oh ch4 co co2 h2 h2c4o h2o h2o2 hccoh ho2 ho2cho hoc2h4cho hoch2cho hocho ic3h5ch2oh ic3h5oh n2 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2cho oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001709 4.893 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0004325 4.242 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.003695 3.553 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.01578 2.231 Attempt Newton solution of steady-state problem... success. Problem solved on [16] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 3 4 5 6 7 8 9 10 12 to resolve T ac3h5ooh c2h2 c2h3 c2h3cho c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5oh c3h6 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h2 c4h4 c4h4o c4h5-2 c4h5oh-13 c4h6 c4h6-2 c4h612 c4h71-3 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-4 c4h7oh2-1 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 c4ohket4-3 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co3 ch3co3h ch3coch2o2 ch3coch3 ch3o2 ch3o2h ch3ocho ch3oh ch4 co co2 h2 h2c4o h2o h2o2 hcco hccoh ho2 hoc2h4cho hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic4h7oh ic4h8 n2 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2cho oh sc3h5cho u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001709 4.376 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.002919 3.626 Attempt Newton solution of steady-state problem... success. Problem solved on [25] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 6 7 8 9 10 11 12 13 14 15 16 to resolve T c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h4 c4h4o c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 ch2cho ch2co ch2o ch2ocho ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h2 h2c4o h2o h2o2 hccoh hco ho2 ho2cho hoc2h4cho hoch2cho hoch2o2h hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7cho ic3h7o2h ic4h10 ic4h7oh ic4h7oho1-3 ic4h7oho2-3 ic4h8 ic4h8o n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.063e-05 4.88 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.001297 3.418 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.006568 3.376 Attempt Newton solution of steady-state problem... success. Problem solved on [36] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 to resolve T ac3h5ooh c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h4 c4h4o c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h72-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 c4ohket4-3 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3choococh3 ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h2 h2c4o h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7cho ic4h10 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-m sc4h7oho2-m sc4h7oho3-m sc4h9o2h u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.695e-05 4.678 Attempt Newton solution of steady-state problem... success. Problem solved on [51] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 to resolve T ac3h5ooh c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5oh c3h6 c3h6cho-1 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h4 c4h4o c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 c4ohket4-3 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h2 h2c4o h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2h hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7oh ic4h8 ic4h8o n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h9o2h u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [74] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 51 52 53 54 to resolve T ac3h5ooh c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h4 c4h4o c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 c4ohket4-3 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h2 h2c4o h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h7cho ic3h7o2 ic4h10 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h9o2h u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [94] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 65 66 to resolve T ac3h5ooh c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5oh c3h6 c3h6cho-1 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h4 c4h4o c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 c4ohket3-1 c4ohket4-1 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co h2 h2o h2o2 ho2 ho2cho hoc2h4cho hoch2cho hocho ic3h5ch2oh ic3h5oh ic3h7o2 ic4h10 ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho2-m sc4h7oho3-m u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [117] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 to resolve ac3h5ooh c2h2 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h4-a c3h4-p c3h5-a c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h4 c4h4o c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1o2 c4h8oh-2o2 c4h8oh-3o2 c4h8oh-4o2 c4ohket1-3 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o2 ch3o2h ch3ocho ch3oh ch4 co h2 h2o h2o2 ho2 ho2cho hoc2h4cho hoch2cho hocho ic3h5oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o2c2h4oh o2ch2cho o2cho oh sc3h5cho ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [141] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 34 35 36 37 40 41 42 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 75 to resolve c2h3cho c2h3oh c2h4 c2h5 c2h5chco c2h5o2 c2h5oh c2h6 c3h4-a c3h5-a c3h5oh c3h6 c3h8 c3ket13 c4h10 c4h4 c4h6 c4h6o23 c4h6oh1-13 c4h71-3 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8oh-1o2 ch2cho ch2co ch3 ch3chchoh ch3chco ch3coch2o2 ch3o2 ch3o2h ho2 ic3h5oh nc3h7cho nc4ket13 o2cho ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [171] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 0.91 cm/s with roaming T = 300 K P = 5066250.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 300 K pressure 5.06625e+06 Pa density 61.1042 kg/m^3 mean mol. weight 30.0843 amu 1 kg 1 kmol ----------- ------------ enthalpy -2.4699e+05 -7.431e+06 J internal energy -3.299e+05 -9.925e+06 J entropy 5712.2 1.718e+05 J/K Gibbs function -1.9607e+06 -5.899e+07 J heat capacity c_p 1043.5 3.139e+04 J/K heat capacity c_v 767.13 2.308e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.20436 0.217365 -22.3496 n2 0.768392 0.715501 -19.3967 nc4h9oh 0.027248 0.0671345 -153.256 [ +428 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.503e-07 5.827 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 9.622e-06 5.634 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.283e-06 7.352 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.601e-05 4.96 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 to resolve T ac3h5ooh c2h2 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh-1 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h5oh-13 c4h6 c4h6o23 c4h6oh1-13 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3o c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch3 ch3chchoh ch3chco ch3cho ch3choococh3 ch3co3 ch3co3h ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2o h2o2 hcco hccoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho ic3h5oh ic3h7o2 ic3h7o2h n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh sc3h5cho sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.219e-06 6.957 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001081 4.304 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.002771 3.698 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.07102 2.037 Attempt Newton solution of steady-state problem... success. Problem solved on [15] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 3 4 5 6 7 8 12 to resolve T ac3h5ooh c2h c2h2 c2h3 c2h3cho c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh-1 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h5-2 c4h5oh-13 c4h6 c4h6oh1-13 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch3 ch3chchoh ch3chco ch3cho ch3choococh3 ch3co3 ch3co3h ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3ocho ch3oh ch4 co co2 h h2 h2o h2o2 hcco hccoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho ic3h5oh ic3h7o2 ic3h7o2h n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh point 12 sc3h5cho sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.219e-06 6.983 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001081 4.806 Attempt Newton solution of steady-state problem... success. Problem solved on [22] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 6 7 8 9 10 11 to resolve T ac3h5ooh c2h c2h2 c2h3 c2h3cho c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh-1 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h4 c4h5-2 c4h5oh-13 c4h6 c4h6oh1-13 c4h71-1 c4h71-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchoh ch3chco ch3cho ch3choococh3 ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho ic3h5oh ic3h7o2 ic3h7o2h n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh sc3h5cho sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 6.328e-06 7.218 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001081 5.172 Attempt Newton solution of steady-state problem... success. Problem solved on [28] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 9 10 11 12 13 14 to resolve T ac3h5ooh c2h c2h2 c2h2oh c2h3 c2h3cho c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh-1 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h4 c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6-2 c4h6oh1-13 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2o c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3o c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4o c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 ch2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchoh ch3chco ch3cho ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho ic3h5oh ic3h7o2 ic3h7o2h n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh sc3h5cho sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.424e-05 6.491 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.805e-05 5.344 Attempt Newton solution of steady-state problem... success. Problem solved on [34] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 12 13 14 15 16 17 18 to resolve T ac3h5ooh c2h c2h2 c2h2oh c2h3 c2h3cho c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6oh1-13 c4h71-3 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2o c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4o c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchoh ch3chco ch3cho ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho ic3h5ch2oh ic3h5oh ic3h7o2 ic3h7o2h n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.594e-05 5.088 Attempt Newton solution of steady-state problem... success. Problem solved on [41] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 15 16 17 18 19 20 21 22 to resolve T ac3h5ooh c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-2o2 c4h8ooh2-1o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 ch2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.136e-05 5.967 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.604e-05 5.384 Attempt Newton solution of steady-state problem... success. Problem solved on [49] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 17 18 19 20 21 22 23 24 25 26 to resolve T ac3h5ooh c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-2o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho2-m u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.594e-05 5.426 Attempt Newton solution of steady-state problem... success. Problem solved on [59] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 to resolve T ac3h5ooh c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc3h4 ch2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-m sc4h7oho2-m sc4h8oh-mo2 sc4h9o2 sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.594e-05 5.095 Attempt Newton solution of steady-state problem... success. Problem solved on [74] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 to resolve T c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-3 c4ohket1-4 c4ohket2-4 c4ohket3-1 c4ohket4-2 cc3h4 ch2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9o2 sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [94] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 to resolve T c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-3 c4ohket3-1 ch2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co h h2 h2c4o h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.594e-05 4.95 Attempt Newton solution of steady-state problem... success. Problem solved on [122] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 to resolve c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-t c3h5oh c3h6 c3h6o1-2 c3h8 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3coch2 ch3coch2o2 ch3coch3 ch3o2 ch3o2h ch3oh ch4 h h2c4o h2o2 hcco hccoh hco ho2 hocho ic3h5ch2oh ic3h5oh ic3h7 ic4h10 ic4h8 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc3h5cho ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [163] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 52 53 56 57 58 59 60 64 65 66 67 68 73 74 75 76 77 78 79 80 81 82 to resolve c2h5 c2h5o2 c4h10 c4h71-3 c4h8oh-3o2 ch3o2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [185] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 7.06 cm/s with roaming T = 300 K P = 5066250.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 300 K pressure 5.06625e+06 Pa density 61.7094 kg/m^3 mean mol. weight 30.3823 amu 1 kg 1 kmol ----------- ------------ enthalpy -3.0407e+05 -9.238e+06 J internal energy -3.8617e+05 -1.173e+07 J entropy 5697.6 1.731e+05 J/K Gibbs function -2.0134e+06 -6.117e+07 J heat capacity c_p 1050.9 3.193e+04 J/K heat capacity c_v 777.19 2.361e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.202977 0.213777 -22.3564 n2 0.763194 0.70369 -19.4035 nc4h9oh 0.0338295 0.0825329 -153.039 [ +428 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.669e-07 5.43 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.276e-06 6.942 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.015e-06 7.641 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.734e-05 5.43 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0004444 3.666 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.01139 3.257 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.1297 3.391 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 to resolve T ac3h5ooh c2h2 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h5oh-13 c4h6 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 ch2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3choococh3 ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2o h2o2 hcco hccoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho ic3h5oh ic3h6choh ic3h6oh ic3h7cho ic3h7o2 ic3h7o2h ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc4h9o2h sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.406e-06 7.691 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.403e-05 5.052 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0009237 4.312 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.02367 3.593 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.6067 2.835 Attempt Newton solution of steady-state problem... success. Problem solved on [15] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 3 4 5 6 7 8 12 to resolve T ac3h5ooh c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h5-2 c4h5oh-13 c4h6 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 ch2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchoh ch3chco ch3cho ch3choococh3 ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho ic3h5oh ic3h7cho ic3h7o2 ic3h7o2h ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh point 12 sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho2-m sc4h7oho3-m sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.109e-06 7.398 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.406e-05 4.968 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.001386 4.101 Attempt Newton solution of steady-state problem... success. Problem solved on [22] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 6 7 8 9 10 11 to resolve T ac3h5ooh c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh-1 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h5-2 c4h5oh-13 c4h6 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 ch2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchoh ch3chco ch3cho ch3choococh3 ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho ic3h5oh ic3h7o2 ic3h7o2h n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh sc3h5cho sc4h7oho1-2 sc4h7oho2-m sc4h7oho3-m sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.187e-06 7.702 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.041e-05 5.463 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0005196 4.453 Attempt Newton solution of steady-state problem... success. Problem solved on [28] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 9 10 11 12 13 14 to resolve T ac3h5ooh c2h c2h2 c2h3 c2h3cho c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h4 c4h5-2 c4h5oh-13 c4h6 c4h6oh1-13 c4h6oh1-32 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchoh ch3chco ch3cho ch3choococh3 ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho ic3h5oh ic3h7o2 ic3h7o2h n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh sc3h5cho sc4h7oho3-m sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.164e-06 7.53 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.406e-05 5.637 Attempt Newton solution of steady-state problem... success. Problem solved on [34] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 12 13 14 15 16 17 to resolve T ac3h5ooh c2h c2h2 c2h2oh c2h3 c2h3cho c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6oh1-13 c4h6oh1-32 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchoh ch3chco ch3cho ch3choococh3 ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho ic3h5oh ic3h6oh ic3h7o2 ic3h7o2h n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket23 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h7oh-1ooh-2o2 sc4h8oh-2o2 sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.339e-06 6.257 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.52e-05 6.999 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002598 4.752 Attempt Newton solution of steady-state problem... success. Problem solved on [40] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 15 16 17 18 19 20 21 to resolve T ac3h5ooh c2h c2h2 c2h2oh c2h3 c2h3cho c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchoh ch3chco ch3cho ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho ic3h5ch2oh ic3h5oh ic3h6oh ic3h7o2 ic3h7o2h n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket23 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h8oh-2o2 sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.848e-05 5.74 Attempt Newton solution of steady-state problem... success. Problem solved on [47] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 17 18 19 20 21 22 23 24 25 to resolve T ac3h5ooh c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-2o2 c4h8ooh1-3o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h7oh-mooh-2o2 sc4h7oho1-2 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h8oh-mo2 sc4h8oh-mo2h sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.266e-05 5.689 Attempt Newton solution of steady-state problem... success. Problem solved on [56] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 21 22 23 24 25 26 27 28 29 30 31 to resolve T ac3h5ooh c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-2o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h8oh-mo2 sc4h9o2 sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [67] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 to resolve T c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h8oh-mo2 sc4h9o2 sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [83] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 to resolve T c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-3 c4ohket3-1 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9o2 sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [107] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 to resolve c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6oh c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-3 c4ohket3-1 ch2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3oh ch4 co h h2 h2c4o h2cc h2o2 hcco hccoh hco ho2 ho2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h7 ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9oh ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [142] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 87 88 89 90 to resolve c2h3 c2h3oh c2h5 c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5oh c3h6 c3h6o1-2 c3h8 c4h10 c4h2 c4h3-i c4h4 c4h5-2 c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h8-1 c4h8-2 c4h8oh-1o2 c4h8oh-2o2 c4h8oh-3o2 c4h8oh-4o2 c4ohket1-3 ch2ch2cho ch2cho ch2co ch2ocho ch3chchcho ch3chchoh ch3chco ch3coch2 ch3coch2o2 ch3coch3 ch3o2 ch3o2h hcco hccoh ho2 ic3h5oh nc3h7o2 nc4ket12 nc4ket13 nc4ket14 o2c2h4oh pc2h4oh sc2h4oh ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [186] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 10.54 cm/s with roaming T = 300 K P = 5066250.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 300 K pressure 5.06625e+06 Pa density 62.0089 kg/m^3 mean mol. weight 30.5297 amu 1 kg 1 kmol ----------- ------------ enthalpy -3.3191e+05 -1.013e+07 J internal energy -4.1361e+05 -1.263e+07 J entropy 5690.4 1.737e+05 J/K Gibbs function -2.039e+06 -6.225e+07 J heat capacity c_p 1054.4 3.219e+04 J/K heat capacity c_v 782.1 2.388e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.202293 0.212027 -22.3598 n2 0.76062 0.69793 -19.4069 nc4h9oh 0.037087 0.0900431 -152.948 [ +428 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.006e-07 5.413 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.702e-06 7.612 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.03e-06 7.217 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.202e-05 4.255 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0008887 3.847 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.01012 3.269 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.07687 2.84 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 to resolve T ac3h5ooh c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h5oh-13 c4h6 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 ch2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3choococh3 ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho ic3h5oh ic3h6choh ic3h6oh ic3h7cho ic3h7o2 ic3h7o2h ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc4h9o2h sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.813e-06 6.999 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.208e-05 4.691 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.002771 3.975 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.04735 2.933 Attempt Newton solution of steady-state problem... success. Problem solved on [15] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 3 4 5 6 7 8 12 to resolve T ac3h5ooh c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h5-2 c4h5oh-13 c4h6 c4h6o23 c4h6o25 c4h6oh1-13 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 ch2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchoh ch3chco ch3cho ch3choococh3 ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho ic3h5oh ic3h7cho ic3h7o2 ic3h7o2h ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh point 12 sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho2-m sc4h7oho3-m sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.109e-06 7.571 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.406e-05 5.21 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.002078 4.113 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.02367 3.251 Attempt Newton solution of steady-state problem... success. Problem solved on [22] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 5 6 7 8 9 10 11 to resolve T ac3h5ooh c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh-1 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h4 c4h5-2 c4h5oh-13 c4h6 c4h6o23 c4h6oh1-13 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchoh ch3chco ch3cho ch3choococh3 ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho ic3h5oh ic3h7o2 ic3h7o2h n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh sc3h5cho sc4h7oho3-m sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.164e-06 7.542 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.406e-05 5.452 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.001386 4.15 Attempt Newton solution of steady-state problem... success. Problem solved on [29] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 4 9 10 11 12 13 14 15 to resolve T ac3h5ooh c2h c2h2 c2h3 c2h3cho c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh-1 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h4 c4h5-2 c4h5oh-13 c4h6 c4h6oh1-13 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchoh ch3chco ch3cho ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho ic3h5oh ic3h7o2 ic3h7o2h n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh point 4 sc3h5cho sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.746e-06 7.194 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.403e-05 5.694 Attempt Newton solution of steady-state problem... success. Problem solved on [37] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 14 15 16 17 18 19 20 to resolve T ac3h5ooh c2h c2h2 c2h2oh c2h3 c2h3cho c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6oh1-13 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchoh ch3chco ch3cho ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho ic3h5oh ic3h7o2 ic3h7o2h n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.56e-06 6.422 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.055e-05 6.356 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002309 4.848 Attempt Newton solution of steady-state problem... success. Problem solved on [44] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 18 19 20 21 22 23 24 25 to resolve T ac3h5ooh c2h c2h2 c2h2oh c2h3 c2h3cho c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6oh1-13 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho ic3h5ch2oh ic3h5oh ic3h6oh ic3h7 ic3h7o2 ic3h7o2h n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h8oh-2o2 sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.848e-05 5.74 Attempt Newton solution of steady-state problem... success. Problem solved on [52] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 21 22 23 24 25 26 27 28 29 30 31 to resolve T ac3h5ooh c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-2o2 c4h8ooh1-3o2 c4h8ooh2-1o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h7oh-mooh-2o2 sc4h7oho1-2 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h8oh-mo2 sc4h8oh-mo2h sc4h9o2 sc4h9o2h sc4h9oh tc4h9 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.848e-05 5.625 Attempt Newton solution of steady-state problem... success. Problem solved on [63] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 27 28 29 30 31 32 33 34 35 36 37 38 to resolve T ac3h5ooh c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-2o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h8oh-mo2 sc4h9o2 sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.594e-05 5.177 Attempt Newton solution of steady-state problem... success. Problem solved on [75] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 to resolve T c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h8oh-mo2 sc4h9o2 sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.25e-05 5.2 Attempt Newton solution of steady-state problem... success. Problem solved on [92] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 to resolve T c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket3-1 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9o2 sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [116] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 to resolve c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6oh c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-3 c4ohket3-1 cc3h4 ch2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3oh ch4 co h h2 h2c4o h2cc h2o2 hcco hccoh hco ho2 ho2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h7 ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9oh ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [150] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 92 93 94 to resolve c2h3 c2h3oh c2h5 c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5oh c3h6 c3h6o1-2 c3h8 c4h10 c4h2 c4h3-i c4h4 c4h5-2 c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h8-1 c4h8-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3o2 c4h8oh-4o2 c4ohket1-3 ch2ch2cho ch2cho ch2co ch2ocho ch3chchcho ch3chchoh ch3chco ch3coch2 ch3coch2o2 ch3coch3 ch3o2 ch3o2h hcco hccoh ho2 ic3h5oh ic4h10 nc3h7o2 nc4ket12 nc4ket13 nc4ket14 o2c2h4oh pc2h4oh sc2h4oh ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [194] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 10.68 cm/s with roaming T = 300 K P = 5066250.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 300 K pressure 5.06625e+06 Pa density 62.3065 kg/m^3 mean mol. weight 30.6762 amu 1 kg 1 kmol ----------- ------------ enthalpy -3.593e+05 -1.102e+07 J internal energy -4.4061e+05 -1.352e+07 J entropy 5683.1 1.743e+05 J/K Gibbs function -2.0642e+06 -6.332e+07 J heat capacity c_p 1058 3.245e+04 J/K heat capacity c_v 786.93 2.414e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.201613 0.210305 -22.3631 n2 0.758065 0.692263 -19.4103 nc4h9oh 0.0403226 0.0974313 -152.864 [ +428 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.002e-06 5.087 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.267e-06 7.51 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.405e-06 6.714 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.082e-05 4.304 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001975 4.175 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.003374 3.404 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.01708 2.946 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.2919 2.169 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 to resolve T ac3h5ooh c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h4 c4h5oh-13 c4h6 c4h6o23 c4h6o25 c4h6oh1-13 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 ch2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchoh ch3chco ch3cho ch3choococh3 ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho ic3h5oh ic3h6oh ic3h7cho ic3h7o2 ic3h7o2h ic4h8 ic4h8oh-3o ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc4h9o2h sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho2-m sc4h7oho3-m sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.813e-06 7.29 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.208e-05 4.669 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.002771 3.946 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.04735 3.22 Attempt Newton solution of steady-state problem... success. Problem solved on [15] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 3 4 5 6 7 8 12 to resolve T ac3h5ooh c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h4 c4h5-2 c4h5oh-13 c4h6 c4h6o23 c4h6o25 c4h6oh1-13 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 ch2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchoh ch3chco ch3cho ch3choococh3 ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho ic3h5oh ic3h7o2 ic3h7o2h ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh point 12 sc3h5cho sc4h7oho3-m sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.219e-06 7.317 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001081 5.033 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.002771 3.866 Attempt Newton solution of steady-state problem... success. Problem solved on [22] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 5 6 7 8 9 10 11 to resolve T ac3h5ooh c2h c2h2 c2h3 c2h3cho c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh-1 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h4 c4h5-2 c4h5oh-13 c4h6 c4h6o23 c4h6oh1-13 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchoh ch3chco ch3cho ch3choococh3 ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho ic3h5oh ic3h7o2 ic3h7o2h n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh sc3h5cho sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.813e-06 7.293 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.805e-05 5.483 Attempt Newton solution of steady-state problem... success. Problem solved on [29] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 4 9 10 11 12 13 14 15 16 to resolve T ac3h5ooh c2h c2h2 c2h2oh c2h3 c2h3cho c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh-1 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h4 c4h5-2 c4h5oh-13 c4h6 c4h6-2 c4h6oh1-13 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3o c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchoh ch3chco ch3cho ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho ic3h5oh ic3h7o2 ic3h7o2h n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh point 4 sc3h5cho sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.746e-06 7.037 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.604e-05 5.605 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0004105 4.546 Attempt Newton solution of steady-state problem... success. Problem solved on [38] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 14 15 16 17 18 19 20 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6oh1-13 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchoh ch3chco ch3cho ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho ic3h5oh ic3h7o2 ic3h7o2h n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.068e-05 6.174 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 8.109e-05 5.919 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0006158 4.182 Attempt Newton solution of steady-state problem... success. Problem solved on [45] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 18 19 20 21 22 23 24 25 to resolve T ac3h5ooh c2h c2h2 c2h2oh c2h3 c2h3cho c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6oh1-13 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h7 ic3h7o2 ic3h7o2h ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.068e-05 5.861 Attempt Newton solution of steady-state problem... success. Problem solved on [53] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 21 22 23 24 25 26 27 28 29 30 31 to resolve T ac3h5ooh c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-2o2 c4h8ooh1-3o2 c4h8ooh2-1o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h7oh-mooh-2o2 sc4h7oho1-2 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-mo2 sc4h8oh-mo2h sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.594e-05 5.231 Attempt Newton solution of steady-state problem... success. Problem solved on [64] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 27 28 29 30 31 32 33 34 35 36 37 38 to resolve T ac3h5ooh c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-2o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h9o2 sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [76] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 to resolve T ac3h5ooh c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h8oh-mo2 sc4h9o2 sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [94] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 to resolve T c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-3 c4ohket1-4 c4ohket3-1 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9o2 sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [119] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 to resolve c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6oh c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-3 c4ohket3-1 ch2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3oh ch4 h h2 h2c4o h2cc h2o2 hcco hccoh hco ho2 ho2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h7 ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9oh ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [156] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 91 92 93 94 95 to resolve c2h3oh c2h5 c2h5o2 c2h5oh c3h4-a c3h5-a c3h5oh c3h8 c4h10 c4h4 c4h5-2 c4h6 c4h6o23 c4h71-3 c4h71-4 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h8-1 c4h8-2 c4h8oh-1o2 c4h8oh-2o2 c4h8oh-3o2 c4h8oh-4o2 c4ohket1-3 ch2cho ch2ocho ch3chchcho ch3chchoh ch3coch2 ch3coch2o2 ch3o2 ch3o2h hcco ho2 ic3h5oh nc3h7o2 nc4ket12 nc4ket13 nc4ket14 o2c2h4oh sc2h4oh ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [198] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 9.69 cm/s with roaming T = 300 K P = 5066250.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 300 K pressure 5.06625e+06 Pa density 62.602 kg/m^3 mean mol. weight 30.8217 amu 1 kg 1 kmol ----------- ------------ enthalpy -3.8625e+05 -1.19e+07 J internal energy -4.6717e+05 -1.44e+07 J entropy 5676 1.749e+05 J/K Gibbs function -2.089e+06 -6.439e+07 J heat capacity c_p 1061.4 3.272e+04 J/K heat capacity c_v 791.68 2.44e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.200938 0.208612 -22.3665 n2 0.755526 0.686688 -19.4136 nc4h9oh 0.0435365 0.1047 -152.787 [ +428 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.119e-06 6.382 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.502e-06 7.654 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.566e-05 4.625 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0009864 4.079 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.005618 3.44 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0135 4.109 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.2306 2.869 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 to resolve T ac3h5ooh c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h4 c4h5oh-13 c4h6 c4h6o23 c4h6o25 c4h6oh1-13 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 ch2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchoh ch3chco ch3cho ch3choococh3 ch3co3 ch3co3h ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho ic3h5oh ic3h6oh ic3h7cho ic3h7o2 ic3h7o2h ic4h8oh-3o ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh sc3h5cho sc3h5co sc4h7oho2-m sc4h7oho3-m sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.219e-06 7.155 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001081 4.579 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.004157 3.78 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.07102 2.041 Attempt Newton solution of steady-state problem... success. Problem solved on [15] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 3 4 5 6 7 8 12 to resolve T ac3h5ooh c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh-1 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h4 c4h5-2 c4h5oh-13 c4h6 c4h6o23 c4h6oh1-13 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 ch2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchoh ch3chco ch3cho ch3choococh3 ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho ic3h5oh ic3h7o2 ic3h7o2h n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh point 12 sc3h5cho sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 6.328e-06 6.837 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001622 4.759 Attempt Newton solution of steady-state problem... success. Problem solved on [22] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 5 6 7 8 9 10 11 12 to resolve T ac3h5ooh c2h c2h2 c2h3 c2h3cho c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh-1 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h4 c4h5-2 c4h5oh-13 c4h6 c4h6o23 c4h6oh1-13 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchoh ch3chco ch3cho ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o2 ch3o2h ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho ic3h5oh ic3h7o2 ic3h7o2h n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh sc3h5cho sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 9.492e-06 6.858 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002433 4.947 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.004157 3.703 Attempt Newton solution of steady-state problem... success. Problem solved on [30] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 4 9 10 11 12 13 14 15 16 21 to resolve T ac3h5ooh c2h c2h2 c2h3 c2h3cho c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh-1 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h5-2 c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6oh1-13 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchoh ch3chco ch3cho ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho ic3h5oh ic3h7o2 ic3h7o2h n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh point 21 point 4 sc3h5cho sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 9.492e-06 6.729 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001081 5.183 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.002771 3.837 Attempt Newton solution of steady-state problem... success. Problem solved on [40] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 14 15 16 17 18 19 20 to resolve T ac3h5ooh c2h c2h2 c2h2oh c2h3 c2h3cho c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6oh1-13 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2o c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3o c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4o c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchoh ch3chco ch3cho ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho ic3h5ch2oh ic3h5oh ic3h7 ic3h7o2 ic3h7o2h n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 6.407e-05 5.648 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0004865 4.783 Attempt Newton solution of steady-state problem... success. Problem solved on [47] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 18 19 20 21 22 23 24 25 26 to resolve T ac3h5ooh c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.271e-05 5.397 Attempt Newton solution of steady-state problem... success. Problem solved on [56] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 20 21 22 23 24 25 26 27 28 29 30 31 to resolve T ac3h5ooh c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-2o2 c4h8ooh2-1o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001139 5.045 Attempt Newton solution of steady-state problem... success. Problem solved on [68] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 to resolve T c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-2o2 c4h8ooh2-1o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc3h5co sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.594e-05 5.078 Attempt Newton solution of steady-state problem... success. Problem solved on [84] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 to resolve T ac3h5ooh c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9o2 sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [103] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 to resolve T c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-3 c4ohket1-4 c4ohket3-1 c4ohket4-2 cc3h4 ch2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9o2 sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [131] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 to resolve c2h2 c2h3 c2h3cho c2h3choch2 c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6oh c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-3 c4ohket3-1 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3chchcho ch3chchoh ch3chco ch3cho ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3oh ch4 h2 h2c4o h2o2 hcco hccoh hco ho2 ho2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h7 ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2c2h4oh o2ch2cho o2cho pc2h4oh sc2h4oh sc3h5cho sc4h9oh ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [166] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 1 2 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 to resolve c2h5 c2h5o2 c2h5oh c3h5-a c3h8 c4h10 c4h6 c4h6oh1-32 c4h71-3 c4h7oh-1ooh-3o2 c4h7oh-4ooh-2o2 c4h7oh1-3 c4h7oh1-4 c4h8oh-1o2 c4h8oh-2o2 c4h8oh-3o2 c4h8oh-4o2 ch2cho ch2ocho ch3o2 nc3h7o2 nc4ket13 nc4ket14 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001709 3.488 Attempt Newton solution of steady-state problem... success. Problem solved on [202] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 8.21 cm/s with roaming T = 300 K P = 5066250.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 300 K pressure 5.06625e+06 Pa density 63.1871 kg/m^3 mean mol. weight 31.1098 amu 1 kg 1 kmol ----------- ------------ enthalpy -4.3886e+05 -1.365e+07 J internal energy -5.1904e+05 -1.615e+07 J entropy 5661.8 1.761e+05 J/K Gibbs function -2.1374e+06 -6.649e+07 J heat capacity c_p 1068.2 3.323e+04 J/K heat capacity c_v 800.96 2.492e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.199601 0.205305 -22.3731 n2 0.750499 0.675802 -19.4203 nc4h9oh 0.0499002 0.118893 -152.651 [ +428 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.746e-06 7.274 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.604e-05 4.882 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0009237 4.016 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.005261 3.231 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.008427 3.181 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.006749 2.869 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.005405 2.683 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 to resolve T ac3h5ooh c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h4 c4h5-2 c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6oh1-13 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchoh ch3chco ch3cho ch3choococh3 ch3co3 ch3co3h ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho ic3h5oh ic3h6oh ic3h7o2 ic3h7o2h ic4h8oh-3o ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh sc3h5cho sc4h7oho3-m sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 8.438e-06 6.638 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002162 4.461 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.008313 3.415 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.142 2.106 Attempt Newton solution of steady-state problem... success. Problem solved on [15] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 3 4 5 6 7 8 9 12 to resolve T ac3h5ooh c2h c2h2 c2h3 c2h3cho c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh-1 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h4 c4h5-2 c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6oh1-13 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchoh ch3chco ch3cho ch3co3 ch3co3h ch3coch2o2 ch3coch3 ch3o2 ch3o2h ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho ic3h5oh ic3h7o2 ic3h7o2h n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh point 12 sc3h5cho sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.531e-05 5.913 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0006487 4.381 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.001232 3.6 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0003288 3.49 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.002107 3.211 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0004999 3.135 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001001 2.962 Attempt Newton solution of steady-state problem... success. Problem solved on [23] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 5 6 7 8 9 10 11 12 13 to resolve T ac3h5ooh c2h c2h2 c2h3 c2h3cho c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh-1 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h5-2 c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchoh ch3chco ch3cho ch3co3 ch3co3h ch3coch2o2 ch3coch3 ch3o2 ch3o2h ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoch2cho hoch2o2h hocho ic3h5oh ic3h7o2h n2 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh sc3h5cho u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 9.492e-06 6.812 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 8.009e-06 5.462 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.281e-05 5.02 Attempt Newton solution of steady-state problem... success. Problem solved on [32] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 4 9 10 11 12 13 14 15 16 17 21 to resolve T ac3h5ooh c2h c2h2 c2h3 c2h3cho c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh-1 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6-2 c4h612 c4h71-1 c4h71-3 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchoh ch3chco ch3cho ch3co3 ch3co3h ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoch2cho hoch2o2h hocho ic3h5ch2oh ic3h5oh ic3h7 ic3h7o2 ic3h7o2h ic4h7 ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh point 4 sc2h4oh sc3h5cho sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.898e-05 6.297 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002162 4.941 Attempt Newton solution of steady-state problem... success. Problem solved on [43] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 14 15 16 17 18 19 20 21 22 23 24 25 to resolve T ac3h5ooh c2h c2h2 c2h2oh c2h3 c2h3cho c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3o c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2h hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7o2 ic3h7o2h ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 8.543e-05 5.176 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001281 4.67 Attempt Newton solution of steady-state problem... success. Problem solved on [55] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 17 18 19 20 21 22 23 24 25 26 27 to resolve T ac3h5ooh c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-2o2 c4h8ooh2-1o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-3 ic4h7oho2-3 ic4h8 ic4h8o ic4h9o2 ic4h9o2h ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oh-mooh-2o2 sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-mo2 sc4h8oh-mo2h sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.273e-07 6.48 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.126e-06 6.411 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.924e-05 5.911 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002192 4.796 Attempt Newton solution of steady-state problem... success. Problem solved on [66] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 21 22 23 24 25 26 27 28 29 30 31 32 33 39 40 to resolve T ac3h5ooh c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-2o2 c4h8ooh2-1o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc3h5co sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [81] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 to resolve T ac3h5ooh c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-2o2 c4h8ooh1-3o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc3h4 ch2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [97] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 to resolve T ac3h5ooh c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc3h4 ch2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9o2 sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [118] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 to resolve c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-3 c4ohket3-1 c4ohket4-2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co h h2 h2c4o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9o2 sc4h9oh ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [148] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 to resolve c2h3 c2h3cho c2h3choch2 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6ooh1-2o2 c3h8 c3ket13 c3ket21 c4h10 c4h4 c4h4o c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3chchcho ch3chchoh ch3chco ch3cho ch3coch2 ch3coch2o2 ch3coch3 ch3o2 ch3o2h ch3oh h2c4o h2o2 hco ho2 ho2cho hocho ic3h5ch2oh ic3h5oh ic3h7 ic3h7o2 ic4h10 ic4h8 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o2c2h4oh o2ch2cho o2cho pc2h4oh sc2h4oh ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [183] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 76 77 78 79 80 to resolve c2h5o2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [188] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 5.90 cm/s with roaming T = 300 K P = 5066250.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 300 K pressure 5.06625e+06 Pa density 64.6165 kg/m^3 mean mol. weight 31.8136 amu 1 kg 1 kmol ----------- ------------ enthalpy -5.6337e+05 -1.792e+07 J internal energy -6.4177e+05 -2.042e+07 J entropy 5627.3 1.79e+05 J/K Gibbs function -2.2516e+06 -7.163e+07 J heat capacity c_p 1084.3 3.449e+04 J/K heat capacity c_v 822.91 2.618e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.196335 0.197478 -22.3896 n2 0.73822 0.650041 -19.4368 nc4h9oh 0.065445 0.152481 -152.38 [ +428 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.271e-05 4.282 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.802e-05 6.797 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.561e-05 5.404 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002923 4.171 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.003329 3.482 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 to resolve T ac3h5ooh c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh-1 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h71-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h8-1 c4h8-2 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co3 ch3co3h ch3coch2o2 ch3coch3 ch3o2 ch3o2h ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoch2cho hoch2o2h hocho ic3h5cho ic3h5oh ic3h6co ic3h7o2h ic4h7 ic4h8 n2 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o2 o2c2h4oh o2ch2cho o2cho oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.375e-05 6.169 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0005767 3.924 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.01478 2.83 Attempt Newton solution of steady-state problem... success. Problem solved on [16] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 3 4 5 6 7 8 9 to resolve T ac3h5ooh c2h2 c2h3 c2h3cho c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6oh-1 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h71-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-4 c4h7oh2-1 c4h7oho1-3 c4h7oho1-4 c4h8-1 c4h8-2 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co3 ch3co3h ch3coch2o2 ch3coch3 ch3o2 ch3o2h ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6co ic3h7 ic3h7o2h ic4h7 ic4h8 n2 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.531e-05 6.322 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0006487 4.32 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.007389 3.056 Attempt Newton solution of steady-state problem... success. Problem solved on [23] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 6 7 8 9 10 11 12 13 14 to resolve T ac3h5ooh c2h c2h2 c2h3 c2h3cho c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6oh-1 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oho1-2 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co3 ch3co3h ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6co ic3h7 ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.375e-05 5.996 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.000865 4.27 Attempt Newton solution of steady-state problem... success. Problem solved on [32] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 9 10 11 12 13 14 15 16 20 to resolve T ac3h5ooh c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6oh c3h6oh-1 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco ho2 ho2cho hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001139 5.652 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0005767 4.58 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.02217 2.56 Attempt Newton solution of steady-state problem... success. Problem solved on [41] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 11 12 13 14 15 16 17 18 19 20 21 22 to resolve T c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-2o2 c4h8ooh2-1o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco ho2 ho2cho hoc3h6o2 hoch2cho hoch2o2h hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-m sc4h7oho2-3 sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.136e-05 5.676 Attempt Newton solution of steady-state problem... success. Problem solved on [53] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 to resolve T c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-2o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc3h4 cc4h8o ch2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc3h5co sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002563 4.529 Attempt Newton solution of steady-state problem... success. Problem solved on [68] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 20 21 22 23 24 25 26 27 28 29 30 31 32 to resolve T ac3h5ooh c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-2o2 c4h8ooh1-3o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [81] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 to resolve T ac3h5ooh c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-2o2 c4h8ooh1-3o2 c4h8ooh2-1o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [98] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 to resolve T ac3h5ooh c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co h h2 h2c4o h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho2-3 sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [122] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 to resolve ac3h5ooh c2h3 c2h3cho c2h3choch2 c2h3co c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h3-i c4h4 c4h4o c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-3 c4ohket3-1 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3coch2 ch3coch2o2 ch3coch3 ch3o2 ch3o2h ch3och3 ch3ocho ch3oh h2c4o h2o2 hcco hco ho2 ho2cho hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h7 ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9oh ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [152] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 65 66 67 68 69 70 72 73 74 75 76 77 78 79 80 81 82 83 to resolve c2h5 c2h5o2 c2h5oh c3ket13 c4h10 c4h71-3 c4h7oh-2ooh-3o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-3 c4h8oh-1o2 c4h8oh-3o2 c4h8oh-4o2 ch2cho ch3coch2o2 ch3o2 ic4h10 nc4ket13 nc4ket14 o2c2h4oh ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [187] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 3.56 cm/s with roaming T = 600 K P = 5066250.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 600 K pressure 5.06625e+06 Pa density 30.0904 kg/m^3 mean mol. weight 29.6297 amu 1 kg 1 kmol ----------- ------------ enthalpy 1.6441e+05 4.871e+06 J internal energy -3959.3 -1.173e+05 J entropy 6474.8 1.918e+05 J/K Gibbs function -3.7205e+06 -1.102e+08 J heat capacity c_p 1120.3 3.319e+04 J/K heat capacity c_v 839.64 2.488e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.206469 0.222978 -23.0487 n2 0.776325 0.733979 -20.0776 nc4h9oh 0.0172058 0.0430427 -101.811 [ +428 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.005e-06 4.418 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.041e-05 6.361 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001732 3.726 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.002959 3.37 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 to resolve T ac3h5ooh c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h4 c4h4o c4h5-2 c4h5oh-13 c4h6 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc4h8o ch2ch2cho ch2cho ch2co ch2o ch2ocho ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3choococh3 ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2o h2o2 hcco hccoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7oh ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc3h5cho sc4h7oh-1ooh-2o2 sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.063e-05 5.966 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.001297 4.099 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.03325 1.565 Attempt Newton solution of steady-state problem... success. Problem solved on [16] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 3 4 5 6 7 8 9 to resolve T ac3h5ooh c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh-1 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h4 c4h4o c4h5-2 c4h5oh-13 c4h6 c4h6-2 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc4h8o ch2ch2cho ch2cho ch2co ch2o ch2ocho ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3choococh3 ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7oh ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh sc3h5cho sc4h7oho1-2 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.063e-05 5.898 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.001297 4.021 Attempt Newton solution of steady-state problem... success. Problem solved on [23] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 6 7 8 9 10 11 12 13 to resolve T ac3h5ooh c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh-1 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h4 c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6-2 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3choococh3 ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5oh ic3h7cho ic3h7o2 ic3h7o2h ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh sc3h5cho sc4h7oho1-2 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.594e-05 5.406 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.001297 3.515 Attempt Newton solution of steady-state problem... success. Problem solved on [31] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 9 10 11 12 13 14 15 to resolve T ac3h5ooh c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh sc3h5cho sc4h7oho2-m sc4h7oho3-m sc4h9o2h u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001709 4.636 Attempt Newton solution of steady-state problem... success. Problem solved on [38] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 4 12 13 14 15 16 17 18 19 20 to resolve T ac3h5ooh c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-3 c4ohket1-4 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-m u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002563 4.606 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.003284 3.024 Attempt Newton solution of steady-state problem... success. Problem solved on [48] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 15 16 17 18 19 20 21 22 23 24 25 to resolve T ac3h5ooh c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-3 c4ohket1-4 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 c4ohket4-3 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-mo2 sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0003844 4.455 Attempt Newton solution of steady-state problem... success. Problem solved on [59] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 to resolve T ac3h5ooh c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 c4ohket3-1 c4ohket4-1 c4ohket4-2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-m sc4h7oho2-m sc4h7oho3-m sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [75] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 to resolve T ac3h5ooh c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5oh c3h6 c3h6cho-1 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h4 c4h4o c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 c4ohket3-1 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h7 ic3h7o2 ic4h10 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho2-m u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [99] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 27 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 to resolve c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h4 c4h4o c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 ch2cho ch2co ch2o ch2ocho ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3coch2 ch3coch2o2 ch3coch3 ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co h2 h2c4o h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h7 ic3h7o2 ic4h10 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc3h5cho ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [135] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 29 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 to resolve c2h3 c2h3cho c2h3choch2 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5coch3 c2h5o2 c2h5oh c2h6 c3h4-a c3h4-p c3h5-a c3h5oh c3h6 c3h6o1-2 c3h8 c4h10 c4h4 c4h4o c4h5-2 c4h5-i c4h6 c4h6o23 c4h6o25 c4h71-3 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1o2 c4h8oh-4o2 ch2cho ch2co ch2o ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3coch2o2 ch3coch3 ch3o2 ch3oh ch4 h2o2 ho2 hocho ic3h5oh ic4h10 nc3h7cho nc4h9oh nc4ket13 o2cho sc3h5cho ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [165] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 68 69 70 71 76 77 78 to resolve c2h5 c2h5o2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [172] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 7.25 cm/s with roaming T = 600 K P = 5066250.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 600 K pressure 5.06625e+06 Pa density 30.5521 kg/m^3 mean mol. weight 30.0843 amu 1 kg 1 kmol ----------- ------------ enthalpy 82396 2.479e+06 J internal energy -83427 -2.51e+06 J entropy 6468.8 1.946e+05 J/K Gibbs function -3.7989e+06 -1.143e+08 J heat capacity c_p 1155.4 3.476e+04 J/K heat capacity c_v 879 2.644e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.20436 0.217365 -23.059 n2 0.768392 0.715501 -20.0879 nc4h9oh 0.027248 0.0671345 -101.351 [ +428 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.503e-07 5.889 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.751e-07 8.189 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.412e-06 6.221 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001387 4.776 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 to resolve T c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh2-1o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h4 c4h4o c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 c4ohket1-4 c4ohket3-1 c4ohket4-1 cc4h8o ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3choococh3 ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7oh ic4h7oho1-2 ic4h7oho1-3 ic4h7oho2-3 ic4h7oho3-3 ic4h8 ic4h8o ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc3h5cho sc3h5co sc4h7oh-1ooh-2o2 sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.055e-06 7.744 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.703e-05 5.436 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0004618 4.646 Attempt Newton solution of steady-state problem... success. Problem solved on [15] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 3 4 5 6 7 8 12 to resolve T c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh2-1o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h4 c4h4o c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-3 c4ohket1-4 c4ohket3-1 c4ohket4-1 cc4h8o ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3choococh3 ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7oh ic4h7oho1-2 ic4h7oho1-3 ic4h7oho2-3 ic4h7oho3-3 ic4h8 ic4h8o ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh point 12 sc3h5cho sc3h5co sc4h7oh-1ooh-2o2 sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.055e-06 7.801 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.703e-05 5.512 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0004618 4.527 Attempt Newton solution of steady-state problem... success. Problem solved on [22] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 6 7 8 9 10 11 to resolve T c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h4 c4h4o c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-3 c4ohket1-4 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc4h8o ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3choococh3 ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7oh ic4h7oho1-2 ic4h7oho1-3 ic4h7oho2-3 ic4h7oho3-3 ic4h8 ic4h8o ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.055e-06 7.787 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.703e-05 5.626 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0006928 4.256 Attempt Newton solution of steady-state problem... success. Problem solved on [28] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 9 10 11 12 13 14 to resolve T c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc4h8o ch2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3choococh3 ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7oh ic4h7oho1-3 ic4h7oho2-3 ic4h7oho3-3 ic4h8 ic4h8o ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.91e-07 7.818 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.027e-05 5.939 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0005196 4.046 Attempt Newton solution of steady-state problem... success. Problem solved on [34] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 12 13 14 15 16 17 to resolve T c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc3h4 cc4h8o ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.582e-06 7.247 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.055e-05 5.643 Attempt Newton solution of steady-state problem... success. Problem solved on [40] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 15 16 17 18 19 20 to resolve T ac3h5ooh c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5oh ic3h6oh ic3h7 ic3h7o2 ic3h7o2h ic4h10 ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.136e-05 5.871 Attempt Newton solution of steady-state problem... success. Problem solved on [46] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 18 19 20 21 22 23 24 25 to resolve T c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho2-m sc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001709 4.443 Attempt Newton solution of steady-state problem... success. Problem solved on [54] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 20 21 22 23 24 25 26 27 28 29 30 to resolve T ac3h5ooh c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-m sc4h7oho2-m sc4h8oh-mo2 sc4h9o2 sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [65] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 to resolve T ac3h5ooh c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket3-1 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9o2 sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [80] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 to resolve T c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 c4ohket3-1 cc3h4 ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [101] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 to resolve c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6oh c3h6oh-2 c3h8 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 cc3h4 ch2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3oh ch4 co h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco ho2 ho2cho hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h7 ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9oh ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [133] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 to resolve c2h c2h2 c2h3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h71-3 c4h71-4 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h8-1 c4h8-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 ch2cho ch2co ch2o ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3coch2o2 ch3coch3 ch3o2 ch3o2h ch3oh ch4 h2c4o hcco hccoh ho2 hocho ic3h5oh ic3h7 ic4h10 nc3h7cho nc4h9oh nc4ket13 o2c2h4oh o2cho pc2h4oh sc2h4oh ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [172] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 30.64 cm/s with roaming T = 600 K P = 5066250.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 600 K pressure 5.06625e+06 Pa density 30.8547 kg/m^3 mean mol. weight 30.3823 amu 1 kg 1 kmol ----------- ------------ enthalpy 29978 9.108e+05 J internal energy -1.3422e+05 -4.078e+06 J entropy 6464.4 1.964e+05 J/K Gibbs function -3.8487e+06 -1.169e+08 J heat capacity c_p 1177.8 3.578e+04 J/K heat capacity c_v 904.16 2.747e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.202977 0.213777 -23.0658 n2 0.763194 0.70369 -20.0947 nc4h9oh 0.0338295 0.0825329 -101.135 [ +428 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.669e-07 6.466 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.168e-07 8.467 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.608e-06 6.627 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 9.247e-05 5.047 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 to resolve T c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh2-1o2 c3h8 c3ket21 c4h10 c4h2 c4h3-i c4h4 c4h4o c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 c4ohket1-4 c4ohket3-1 cc4h8o ch ch2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3choococh3 ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7oh ic4h7oho1-2 ic4h7oho1-3 ic4h7oho2-3 ic4h7oho3-3 ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.273e-07 8.166 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.352e-05 5.811 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002309 5.069 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.005918 1.548 Attempt Newton solution of steady-state problem... success. Problem solved on [15] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 3 4 5 6 7 8 12 to resolve T c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh2-1o2 c3h8 c3ket21 c4h10 c4h2 c4h3-i c4h4 c4h4o c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-3 c4ohket3-1 cc4h8o ch ch2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3choococh3 ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7oh ic4h7oho1-2 ic4h7oho1-3 ic4h7oho2-3 ic4h7oho3-3 ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh point 12 sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.955e-07 8.294 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.014e-05 5.877 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001732 5.042 Attempt Newton solution of steady-state problem... success. Problem solved on [22] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 6 7 8 9 10 11 to resolve T c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h4 c4h4o c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-3 c4ohket1-4 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc4h8o ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3choococh3 ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7oh ic4h7oho1-2 ic4h7oho1-3 ic4h7oho2-3 ic4h7oho3-3 ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.516e-07 8.184 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 9.01e-06 6.014 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001539 5.043 Attempt Newton solution of steady-state problem... success. Problem solved on [28] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 9 10 11 12 13 14 to resolve T c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc3h4 cc4h8o ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3choococh3 ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7oh ic4h7oho1-2 ic4h7oho1-3 ic4h7oho2-3 ic4h7oho3-3 ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.91e-07 7.982 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.027e-05 5.983 Attempt Newton solution of steady-state problem... success. Problem solved on [34] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 12 13 14 15 16 17 to resolve T c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-2o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc3h4 cc4h8o ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7oh ic4h7oho1-3 ic4h7oho2-3 ic4h7oho3-3 ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho ocho oh pc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.91e-07 8.042 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.027e-05 6.057 Attempt Newton solution of steady-state problem... success. Problem solved on [40] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 15 16 17 18 19 20 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc3h4 cc4h8o ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7oh ic4h7oho1-3 ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho ocho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.56e-06 7.161 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.703e-05 5.428 Attempt Newton solution of steady-state problem... success. Problem solved on [46] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 18 19 20 21 22 23 24 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1 c3h6ooh2-1o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7oh ic4h8 ic4h8o ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.271e-05 5.087 Attempt Newton solution of steady-state problem... success. Problem solved on [53] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 20 21 22 23 24 25 26 27 28 29 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h8oh-mo2 sc4h9o2 sc4h9oh tc3h6oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [63] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 23 24 25 26 27 28 29 30 31 32 33 34 35 to resolve T ac3h5ooh c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-4 c4ohket3-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9o2 sc4h9oh tc3h6oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [76] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 to resolve T c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket3-1 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9o2 sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [94] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 to resolve T c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6oh c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 c4ohket3-1 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [122] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 to resolve c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6oh c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 ch2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3oh ch4 h2c4o h2cc h2o2 hcco hccoh hco ho2 hocho ic3h5ch2oh ic3h5oh ic3h7 ic3h7o2 ic4h10 ic4h7oh ic4h8 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9oh ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [162] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 50 51 52 53 54 55 56 57 58 61 62 63 64 77 78 79 80 81 82 83 to resolve c2h5 c2h5o2 c4h71-3 c4h7oh1-3 c4h7oh1-4 c4h8oh-2o2 c4h8oh-3o2 c4h8oh-4o2 ch3o2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [182] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 40.43 cm/s with roaming T = 600 K P = 5066250.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 600 K pressure 5.06625e+06 Pa density 31.0045 kg/m^3 mean mol. weight 30.5297 amu 1 kg 1 kmol ----------- ------------ enthalpy 4412 1.347e+05 J internal energy -1.5899e+05 -4.854e+06 J entropy 6462.1 1.973e+05 J/K Gibbs function -3.8728e+06 -1.182e+08 J heat capacity c_p 1188.8 3.629e+04 J/K heat capacity c_v 916.43 2.798e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.202293 0.212027 -23.0692 n2 0.76062 0.69793 -20.098 nc4h9oh 0.037087 0.0900431 -101.043 [ +428 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.503e-07 6.734 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.673e-07 8.558 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.044e-06 6.727 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.802e-05 5.205 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 to resolve T c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh2-1o2 c3h8 c3ket21 c4h10 c4h2 c4h3-i c4h4 c4h4o c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 c4ohket1-4 c4ohket3-1 cc4h8o ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3choococh3 ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7oh ic4h7oho1-2 ic4h7oho1-3 ic4h7oho2-3 ic4h7oho3-3 ic4h8 ic4h8o ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.91e-07 7.953 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.027e-05 5.753 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0005196 4.562 Attempt Newton solution of steady-state problem... success. Problem solved on [15] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 3 4 5 6 7 8 12 to resolve T c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh2-1o2 c3h8 c3ket21 c4h10 c4h2 c4h3-i c4h4 c4h4o c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-3 c4ohket1-4 c4ohket3-1 cc3h4 cc4h8o ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3choococh3 ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7oh ic4h7oho1-2 ic4h7oho1-3 ic4h7oho2-3 ic4h7oho3-3 ic4h8 ic4h8o ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh point 12 sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.91e-07 7.951 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.027e-05 5.78 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0003464 4.714 Attempt Newton solution of steady-state problem... success. Problem solved on [22] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 6 7 8 9 10 11 to resolve T c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h4 c4h4o c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-3 c4ohket1-4 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc3h4 cc4h8o ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3choococh3 ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7oh ic4h7oho1-2 ic4h7oho1-3 ic4h7oho2-3 ic4h7oho3-3 ic4h8 ic4h8o ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.91e-07 7.886 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.027e-05 5.852 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0003464 4.513 Attempt Newton solution of steady-state problem... success. Problem solved on [28] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 9 10 11 12 13 14 to resolve T c c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc3h4 cc4h8o ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3choococh3 ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7oh ic4h7oho1-2 ic4h7oho1-3 ic4h7oho2-3 ic4h7oho3-3 ic4h8 ic4h8o ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho ocho oh pc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.273e-07 7.947 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.352e-05 6.099 Attempt Newton solution of steady-state problem... success. Problem solved on [34] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 12 13 14 15 16 17 to resolve T c c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-2o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc3h4 cc4h8o ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7oh ic4h7oho1-3 ic4h7oho2-3 ic4h7oho3-3 ic4h8 ic4h8o ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho ocho oh pc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.187e-06 7.815 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.027e-05 5.871 Attempt Newton solution of steady-state problem... success. Problem solved on [40] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 15 16 17 18 19 20 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc3h4 cc4h8o ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7oh ic4h7oho1-3 ic4h8 ic4h8o ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho ocho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.746e-06 7.253 Attempt Newton solution of steady-state problem... success. Problem solved on [46] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 18 19 20 21 22 23 24 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1 c3h6ooh2-1o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho ocho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.271e-05 4.948 Attempt Newton solution of steady-state problem... success. Problem solved on [53] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 20 21 22 23 24 25 26 27 28 29 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h8oh-mo2 sc4h9o2 sc4h9oh tc3h6oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [63] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 23 24 25 26 27 28 29 30 31 32 33 34 35 36 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9o2 sc4h9oh tc3h6oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [77] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 to resolve T c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket3-1 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9o2 sc4h9oh tc3h6oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [97] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 to resolve T c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6oh c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 c4ohket3-1 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9o2 sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [125] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 to resolve c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6oh c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3oh ch4 h2cc h2o2 hcco hccoh hco ho2 hocho ic3h5ch2oh ic3h5oh ic3h7 ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o2c2h4oh o2cho pc2h4oh sc2h4oh sc3h5cho sc4h9oh ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [162] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 77 78 79 80 81 82 83 84 85 to resolve c2h5 c2h5o2 c4h71-3 c4h71-4 c4h7oh1-3 c4h7oh1-4 c4h8oh-1o2 c4h8oh-2o2 c4h8oh-3o2 c4h8oh-4o2 ch3o2 o2c2h4oh ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [186] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 41.22 cm/s with roaming T = 600 K P = 5066250.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 600 K pressure 5.06625e+06 Pa density 31.1532 kg/m^3 mean mol. weight 30.6762 amu 1 kg 1 kmol ----------- ------------ enthalpy -20738 -6.362e+05 J internal energy -1.8336e+05 -5.625e+06 J entropy 6459.8 1.982e+05 J/K Gibbs function -3.8966e+06 -1.195e+08 J heat capacity c_p 1199.5 3.68e+04 J/K heat capacity c_v 928.5 2.848e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.201613 0.210305 -23.0725 n2 0.758065 0.692263 -20.1014 nc4h9oh 0.0403226 0.0974313 -100.959 [ +428 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 6.674e-07 7.431 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.754e-07 8.144 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 9.622e-06 3.874 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001644 4.842 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 to resolve T c c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh2-1o2 c3h8 c3ket21 c4h10 c4h2 c4h3-i c4h4 c4h4o c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 c4ohket1-4 c4ohket3-1 cc3h4 cc4h8o ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3choococh3 ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7oh ic4h7oho1-2 ic4h7oho1-3 ic4h7oho2-3 ic4h7oho3-3 ic4h8 ic4h8o ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.109e-06 6.347 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.406e-05 5.509 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.001386 3.797 Attempt Newton solution of steady-state problem... success. Problem solved on [15] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 3 4 5 6 7 8 12 to resolve T c c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh2-1o2 c3h8 c3ket21 c4h10 c4h2 c4h3-i c4h4 c4h4o c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-3 c4ohket1-4 c4ohket3-1 cc3h4 cc4h8o ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3choococh3 ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7oh ic4h7oho1-2 ic4h7oho1-3 ic4h7oho2-3 ic4h7oho3-3 ic4h8 ic4h8o ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 point 12 sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.582e-06 7.008 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.055e-05 5.597 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0006928 4.19 Attempt Newton solution of steady-state problem... success. Problem solved on [22] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 6 7 8 9 10 11 to resolve T c c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h4 c4h4o c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-3 c4ohket1-4 c4ohket3-1 c4ohket4-1 cc3h4 cc4h8o ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3choococh3 ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7oh ic4h7oho1-2 ic4h7oho1-3 ic4h7oho2-3 ic4h7oho3-3 ic4h8 ic4h8o ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho ocho oh pc2h4oh pc4h9o2 sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.109e-06 6.428 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.406e-05 5.579 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.001386 3.321 Attempt Newton solution of steady-state problem... success. Problem solved on [28] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 9 10 11 12 13 14 to resolve T c c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc3h4 cc4h8o ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3choococh3 ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7oh ic4h7oho1-2 ic4h7oho1-3 ic4h7oho2-3 ic4h7oho3-3 ic4h8 ic4h8o ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho ocho oh pc2h4oh pc4h9o2 sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.582e-06 7.228 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.055e-05 5.767 Attempt Newton solution of steady-state problem... success. Problem solved on [34] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 12 13 14 15 16 17 to resolve T c c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-2o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc3h4 cc4h8o ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7oh ic4h7oho1-3 ic4h7oho3-3 ic4h8 ic4h8o ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho ocho oh pc2h4oh pc4h9o2 sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.109e-06 6.948 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.406e-05 5.498 Attempt Newton solution of steady-state problem... success. Problem solved on [40] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 14 15 16 17 18 19 20 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc3h4 cc4h8o ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7oh ic4h8 ic4h8o ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho ocho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.119e-06 6.86 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 8.109e-05 5.169 Attempt Newton solution of steady-state problem... success. Problem solved on [47] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 18 19 20 21 22 23 24 25 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1 c3h6ooh2-1o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h8 ic4h8o ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.271e-05 5.051 Attempt Newton solution of steady-state problem... success. Problem solved on [55] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 22 23 24 25 26 27 28 29 30 31 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc3h5co sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh tc3h6oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [65] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 25 26 27 28 29 30 31 32 33 34 35 36 37 38 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho2-3 sc4h8oh-mo2 sc4h9o2 sc4h9oh tc3h6oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [79] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket3-1 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9o2 sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [99] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 to resolve T c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6oh c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 c4ohket3-1 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9o2 sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [128] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 to resolve c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6oh c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 ch2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3oh ch4 h2cc h2o2 hcco hccoh hco ho2 hocho ic3h5ch2oh ic3h5oh ic3h7 ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o2c2h4oh o2cho pc2h4oh sc2h4oh sc3h5cho sc4h9oh ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [168] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 53 54 55 57 58 59 60 61 65 66 67 82 83 84 85 86 87 88 to resolve c2h5 c2h5o2 c4h71-3 c4h7oh1-3 c4h8oh-3o2 c4h8oh-4o2 ch3o2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [186] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 39.08 cm/s with roaming T = 600 K P = 5066250.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 600 K pressure 5.06625e+06 Pa density 31.301 kg/m^3 mean mol. weight 30.8217 amu 1 kg 1 kmol ----------- ------------ enthalpy -45484 -1.402e+06 J internal energy -2.0734e+05 -6.391e+06 J entropy 6457.4 1.99e+05 J/K Gibbs function -3.9199e+06 -1.208e+08 J heat capacity c_p 1210.1 3.73e+04 J/K heat capacity c_v 940.38 2.898e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.200938 0.208612 -23.0759 n2 0.755526 0.686688 -20.1048 nc4h9oh 0.0435365 0.1047 -100.882 [ +428 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.955e-07 8.235 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.003e-06 6.169 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.132e-05 5 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.001973 4.428 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 to resolve T ac3h5ooh c c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h4 c4h4o c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket3-1 cc3h4 cc4h8o ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3choococh3 ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7oh ic4h7oho1-2 ic4h7oho1-3 ic4h7oho2-3 ic4h7oho3-3 ic4h8 ic4h8o ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc3h5cho sc3h5co sc4h7oh-1ooh-2o2 sc4h7oh-2ooh-3o2 sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.373e-06 6.571 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 6.082e-05 5.452 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.001039 3.826 Attempt Newton solution of steady-state problem... success. Problem solved on [15] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 3 4 5 6 7 8 12 to resolve T ac3h5ooh c c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh2-1o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h4 c4h4o c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket3-1 cc3h4 cc4h8o ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3choococh3 ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7oh ic4h7oho1-2 ic4h7oho1-3 ic4h7oho2-3 ic4h7oho3-3 ic4h8 ic4h8o ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 point 12 sc3h5cho sc3h5co sc4h7oh-1ooh-2o2 sc4h7oh-2ooh-3o2 sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.373e-06 6.662 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 6.082e-05 5.467 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.001039 3.598 Attempt Newton solution of steady-state problem... success. Problem solved on [22] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 6 7 8 9 10 11 to resolve T ac3h5ooh c c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket3-1 c4ohket4-1 cc3h4 cc4h8o ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3choococh3 ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7oh ic4h7oho1-2 ic4h7oho1-3 ic4h7oho2-3 ic4h7oho3-3 ic4h8 ic4h8o ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc3h5cho sc3h5co sc4h7oh-1ooh-2o2 sc4h7oh-2ooh-3o2 sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.164e-06 6.073 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 8.109e-05 5.47 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.002078 3.149 Attempt Newton solution of steady-state problem... success. Problem solved on [28] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 9 10 11 12 13 14 to resolve T ac3h5ooh c c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc3h4 cc4h8o ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3choococh3 ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7oh ic4h7oho1-2 ic4h7oho1-3 ic4h7oho2-3 ic4h7oho3-3 ic4h8 ic4h8o ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho ocho oh pc2h4oh pc4h9o2 sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.109e-06 6.809 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.406e-05 5.615 Attempt Newton solution of steady-state problem... success. Problem solved on [34] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 12 13 14 15 16 17 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc3h4 cc4h8o ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7oh ic4h7oho1-3 ic4h7oho3-3 ic4h8 ic4h8o ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho ocho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.109e-06 7.033 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.406e-05 5.479 Attempt Newton solution of steady-state problem... success. Problem solved on [40] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 14 15 16 17 18 19 20 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5oh ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h8 ic4h8o ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho ocho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.424e-05 6.308 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.208e-05 5.251 Attempt Newton solution of steady-state problem... success. Problem solved on [47] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 18 19 20 21 22 23 24 25 26 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho ocho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc3h5co sc4h7oho2-m sc4h7oho3-m sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 8.543e-05 4.63 Attempt Newton solution of steady-state problem... success. Problem solved on [56] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 21 22 23 24 25 26 27 28 29 30 31 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-2o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc3h5co sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002563 4.088 Attempt Newton solution of steady-state problem... success. Problem solved on [67] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho2-3 sc4h8oh-mo2 sc4h9o2 sc4h9oh tc3h6oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [82] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket3-1 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9o2 sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [103] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 to resolve c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6oh c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 c4ohket3-1 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3oh ch4 co h h2 h2c4o h2cc h2o2 hcco hccoh hco hcoh ho2 ho2cho hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9oh ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [135] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 to resolve c2h2 c2h3 c2h3cho c2h3choch2 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6oh c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oho1-3 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3chchcho ch3chchoh ch3chco ch3cho ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3oh h2o2 hcco hccoh hco ho2 hocho ic3h5ch2oh ic3h5oh ic3h7 ic3h7o2 ic4h10 ic4h7oh ic4h8 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o2c2h4oh o2cho pc2h4oh sc2h4oh sc4h9oh ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [175] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 90 91 92 to resolve c4h7oh1-3 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [178] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 34.86 cm/s with roaming T = 600 K P = 5066250.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 600 K pressure 5.06625e+06 Pa density 31.5936 kg/m^3 mean mol. weight 31.1098 amu 1 kg 1 kmol ----------- ------------ enthalpy -93798 -2.918e+06 J internal energy -2.5415e+05 -7.907e+06 J entropy 6452.6 2.007e+05 J/K Gibbs function -3.9653e+06 -1.234e+08 J heat capacity c_p 1230.8 3.829e+04 J/K heat capacity c_v 963.57 2.998e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.199601 0.205305 -23.0826 n2 0.750499 0.675802 -20.1114 nc4h9oh 0.0499002 0.118893 -100.746 [ +428 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.109e-06 7.023 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.406e-05 4.62 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0009237 4.096 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 to resolve T ac3h5ooh c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc3h4 cc4h8o ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3choococh3 ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7oh ic4h7oho1-2 ic4h7oho1-3 ic4h7oho2-3 ic4h7oho3-3 ic4h7ooh ic4h8 ic4h8o ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket23 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc3h5cho sc3h5co sc4h7oh-1ooh-2o2 sc4h7oh-2ooh-3o2 sc4h7oh-mooh-2o2 sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-3o2 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.164e-06 6.644 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001216 5.296 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.003117 2.836 Attempt Newton solution of steady-state problem... success. Problem solved on [15] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 3 4 5 6 7 8 12 to resolve T ac3h5ooh c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc3h4 cc4h8o ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3choococh3 ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7oh ic4h7oho1-2 ic4h7oho1-3 ic4h7oho2-3 ic4h7oho3-3 ic4h7ooh ic4h8 ic4h8o ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket23 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 point 12 sc3h5cho sc3h5co sc4h7oh-1ooh-2o2 sc4h7oh-2ooh-3o2 sc4h7oh-mooh-2o2 sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.164e-06 6.849 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 8.109e-05 5.31 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.002078 3.278 Attempt Newton solution of steady-state problem... success. Problem solved on [22] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 6 7 8 9 10 11 to resolve T ac3h5ooh c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-4 c4ohket3-1 c4ohket4-1 cc3h4 cc4h8o ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3choococh3 ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7oh ic4h7oho1-2 ic4h7oho1-3 ic4h7oho2-3 ic4h7oho3-3 ic4h7ooh ic4h8 ic4h8o ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket23 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc3h5cho sc3h5co sc4h7oh-1ooh-2o2 sc4h7oh-2ooh-3o2 sc4h7oh-mooh-2o2 sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.109e-06 7.159 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.406e-05 5.443 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.001386 3.55 Attempt Newton solution of steady-state problem... success. Problem solved on [28] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 9 10 11 12 13 14 15 to resolve T ac3h5ooh c c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc3h4 cc4h8o ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3choococh3 ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7oh ic4h7oho1-3 ic4h7oho2-3 ic4h7oho3-3 ic4h8 ic4h8o ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc3h5cho sc3h5co sc4h7oh-1ooh-2o2 sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 9.492e-06 6.154 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002433 4.673 Attempt Newton solution of steady-state problem... success. Problem solved on [35] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 12 13 14 15 16 17 18 19 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc3h4 cc4h8o ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h8 ic4h8o ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 9.492e-06 6.605 Attempt Newton solution of steady-state problem... success. Problem solved on [43] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 15 16 17 18 19 20 21 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6co ic3h7 ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho2-m sc4h7oho3-m sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.695e-05 5.391 Attempt Newton solution of steady-state problem... success. Problem solved on [50] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 17 18 19 20 21 22 23 24 25 29 to resolve T ac3h5ooh c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc3h5co sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh tc3h6oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001709 4.224 Attempt Newton solution of steady-state problem... success. Problem solved on [60] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 20 21 22 23 24 25 26 27 28 29 30 31 to resolve T ac3h5ooh c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-2o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc3h5co sc4h7oho1-m sc4h7oho2-m sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh tc3h6oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [72] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 to resolve T ac3h5ooh c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho2-3 sc4h9o2 sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [89] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 to resolve T c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 c4ohket3-1 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9o2 sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [114] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 to resolve c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6oh c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 cc3h4 ch2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3oh ch4 h h2c4o h2cc h2o2 hcco hccoh hco ho2 ho2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9oh ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [151] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 to resolve c2h3 c2h3oh c2h5 c2h5coch3 c2h5o2 c2h5oh c3h4-a c3h5-a c3h5oh c3h6 c3h6o1-2 c3h8 c4h10 c4h4 c4h5-2 c4h6 c4h6-2 c4h612 c4h6o23 c4h71-3 c4h71-4 c4h7oh-1ooh-3o2 c4h7oh-4ooh-2o2 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h8-1 c4h8-2 c4h8oh-1o2 c4h8oh-2o2 c4h8oh-3o2 c4h8oh-4o2 ch2cho ch2oh ch3chchcho ch3chchoh ch3o2 hco ho2 ic3h5oh ic4h10 nc4ket13 o2c2h4oh o2cho pc2h4oh sc2h4oh ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [188] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 25.14 cm/s with roaming T = 600 K P = 5066250.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 600 K pressure 5.06625e+06 Pa density 32.3083 kg/m^3 mean mol. weight 31.8136 amu 1 kg 1 kmol ----------- ------------ enthalpy -2.0814e+05 -6.622e+06 J internal energy -3.6495e+05 -1.161e+07 J entropy 6440.2 2.049e+05 J/K Gibbs function -4.0723e+06 -1.296e+08 J heat capacity c_p 1279.8 4.071e+04 J/K heat capacity c_v 1018.4 3.24e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.196335 0.197478 -23.099 n2 0.73822 0.650041 -20.1279 nc4h9oh 0.065445 0.152481 -100.475 [ +428 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.625e-06 6.731 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 9.611e-05 4.424 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.001095 3.561 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 to resolve T ac3h5ooh c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 cc4h8o ch2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3choococh3 ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h7oho1-3 ic4h7ooh ic4h8 ic4h8o ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket23 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 pc4h9o2h sc3h5cho sc3h5co sc4h7oh-1ooh-2o2 sc4h7oh-1ooh-mo2 sc4h7oh-2ooh-3o2 sc4h7oh-mooh-2o2 sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 6.328e-06 6.759 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001622 5.033 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.004157 2.649 Attempt Newton solution of steady-state problem... success. Problem solved on [16] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 3 4 5 6 7 8 9 10 12 to resolve T ac3h5ooh c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 cc4h8o ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3choococh3 ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h7oho1-3 ic4h7ooh ic4h8 ic4h8o ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket23 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 pc4h9o2h sc2h4oh sc3h5cho sc3h5co sc4h7oh-1ooh-2o2 sc4h7oh-2ooh-3o2 sc4h7oh-mooh-2o2 sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 6.328e-06 6.69 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001622 4.99 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.004157 2.653 Attempt Newton solution of steady-state problem... success. Problem solved on [25] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 6 7 8 9 10 11 12 13 14 to resolve T ac3h5ooh c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 cc4h8o ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3choococh3 ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h7ooh ic4h8 ic4h8o ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket23 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 pc4h9o2h sc2h4oh sc3h5cho sc3h5co sc4h7oh-1ooh-2o2 sc4h7oh-2ooh-3o2 sc4h7oh-mooh-2o2 sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 6.328e-06 6.688 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001622 4.982 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.004157 2.672 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.1065 -0.9412 Attempt Newton solution of steady-state problem... success. Problem solved on [34] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 9 10 11 12 13 14 15 16 17 to resolve T ac3h5ooh c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 cc4h8o ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3choococh3 ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc3h5co sc4h7oh-1ooh-2o2 sc4h7oho1-2 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.266e-05 6.087 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0003244 4.336 Attempt Newton solution of steady-state problem... success. Problem solved on [43] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 12 13 14 15 16 17 18 19 20 to resolve T ac3h5ooh c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc3h5co sc4h7oho2-m sc4h7oho3-m sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.594e-05 5.335 Attempt Newton solution of steady-state problem... success. Problem solved on [52] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 14 15 16 17 18 19 20 21 22 23 24 to resolve T ac3h5ooh c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch2 ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc3h5co sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001709 4.199 Attempt Newton solution of steady-state problem... success. Problem solved on [63] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 18 19 20 21 22 23 24 25 26 27 28 29 30 31 to resolve T ac3h5ooh c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-2o2 c4h8ooh1-3o2 c4h8ooh2-1o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch2 ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-3 ic4h8 ic4h8o ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [77] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 to resolve T ac3h5ooh c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch2 ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [97] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 to resolve T ac3h5ooh c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc3h4 ch2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho2-3 sc4h9o2 sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [119] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 to resolve ac3h5ooh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 c4ohket3-1 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 h h2c4o h2o2 hcco hco ho2 ho2cho hoc2h4cho hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9oh ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [147] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 to resolve c2h3 c2h3cho c2h3choch2 c2h3oh c2h4o1-2 c2h5 c2h5chco c2h5coch3 c2h5o2 c2h5oh c2h6 c3h5-a c3h5-t c3h5oh c3h6 c3h6o1-2 c3h8 c3ket13 c3ket21 c4h10 c4h3-i c4h4o c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 ch2cho ch2co ch2o ch2ocho ch2oh ch3chchcho ch3chchoh ch3chco ch3cho ch3coch2o2 ch3coch3 ch3o2 ch3o2h ch3oh h2c4o h2o2 hco ho2 hocho ic3h5ch2oh ic3h5oh ic3h7 ic3h7o2 ic4h10 ic4h8 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc4h9oh ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [183] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 74 75 76 to resolve c2h5o2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [186] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 14.68 cm/s with roaming T = 900 K P = 5066250.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 900 K pressure 5.06625e+06 Pa density 20.0603 kg/m^3 mean mol. weight 29.6297 amu 1 kg 1 kmol ----------- ------------ enthalpy 5.1544e+05 1.527e+07 J internal energy 2.6289e+05 7.789e+06 J entropy 6947.9 2.059e+05 J/K Gibbs function -5.7377e+06 -1.7e+08 J heat capacity c_p 1217.4 3.607e+04 J/K heat capacity c_v 936.8 2.776e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.206469 0.222978 -23.9518 n2 0.776325 0.733979 -20.9384 nc4h9oh 0.0172058 0.0430427 -88.2547 [ +428 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.78e-06 7.553 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 6.758e-06 6.3 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001155 4.566 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.001973 3.217 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 to resolve T ac3h5ooh c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket2-1 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7oh ic4h7oho1-2 ic4h7oho1-3 ic4h7oho2-3 ic4h7oho3-3 ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 6.328e-06 6.759 Attempt Newton solution of steady-state problem... success. Problem solved on [16] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 7 8 9 to resolve T ac3h5ooh c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 c4ohket3-1 c4ohket4-2 ch2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h7oho1-2 ic4h7oho1-3 ic4h7oho3-3 ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 6.328e-06 6.743 Attempt Newton solution of steady-state problem... success. Problem solved on [26] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 to resolve T ac3h5ooh c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h6ooh1-3o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 c4ohket3-1 cc4h8o ch2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h7oho1-3 ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [42] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 7 14 15 20 21 22 23 24 25 26 27 28 32 to resolve T c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h8 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 cc4h8o ch2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h7oho1-3 ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh point 32 sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001139 5.518 Attempt Newton solution of steady-state problem... success. Problem solved on [62] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 2 29 33 34 35 36 37 38 39 40 41 42 43 44 45 to resolve T c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-3ooh-1o2 c4h7oh-4ooh-1o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 ch2 ch2ch2cho ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7oh ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.063e-05 5.7 Attempt Newton solution of steady-state problem... success. Problem solved on [77] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 61 to resolve T c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7oh ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [98] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 80 to resolve T c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h8 c4h10 c4h2 c4h4 c4h4o c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1o2 ch2cho ch2co ch2o ch3 ch3chchcho ch3chchoh ch3chco ch3coch2 ch3coch3 ch3o2 ch3oh ch4 co co2 h h2 h2c4o h2o h2o2 hcco hccoh hco ho2 hocho ic3h5oh ic3h7 ic3h7o2 ic4h10 ic4h7oh ic4h8 n2 nc3h7cho nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho oh sc3h5cho sc4h7oho1-2 sc4h7oho1-m sc4h7oho2-m u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [132] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 95 96 97 98 99 100 101 102 103 104 105 106 107 to resolve T c2h3 c2h3cho c2h3choch2 c2h3coch3 c2h5oh c3h3 c3h5-a c4h4o c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6o23 c4h71-3 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 ch2cho ch3 ch3oh ch4 co co2 h h2 h2o hcco hccoh n2 o o2 o2cho oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [161] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 123 124 125 126 127 128 129 130 131 136 137 141 to resolve c4h5oh-13 n2 o ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [173] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 232.46 cm/s with roaming T = 900 K P = 5066250.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 900 K pressure 5.06625e+06 Pa density 20.3681 kg/m^3 mean mol. weight 30.0843 amu 1 kg 1 kmol ----------- ------------ enthalpy 4.4624e+05 1.342e+07 J internal energy 1.9751e+05 5.942e+06 J entropy 6959 2.094e+05 J/K Gibbs function -5.8169e+06 -1.75e+08 J heat capacity c_p 1266.5 3.81e+04 J/K heat capacity c_v 990.17 2.979e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.20436 0.217365 -23.9621 n2 0.768392 0.715501 -20.9487 nc4h9oh 0.027248 0.0671345 -87.795 [ +428 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.669e-07 8.074 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.224e-07 8.064 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.082e-05 5.727 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001849 4.005 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 to resolve T ac3h5ooh c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 c4ohket4-3 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-2 ic4h7oho1-3 ic4h7oho2-3 ic4h7oho3-3 ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h9oh tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.955e-07 8.016 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.014e-05 6.384 Attempt Newton solution of steady-state problem... success. Problem solved on [15] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 7 8 12 to resolve T ac3h5ooh c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket2-1 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-2 ic4h7oho1-3 ic4h7oho2-3 ic4h7oho3-3 ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh point 12 sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h9o2h sc4h9oh tc4h9 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.955e-07 8.014 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.014e-05 6.383 Attempt Newton solution of steady-state problem... success. Problem solved on [25] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 to resolve T ac3h5ooh c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket2-1 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-3 ic4h7oho2-3 ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.955e-07 8.011 Attempt Newton solution of steady-state problem... success. Problem solved on [40] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 7 21 22 23 24 25 26 to resolve T ac3h5ooh c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-3o2 c3h6ooh2-1 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket3-1 cc3h4 cc4h8o ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-3 ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho ocho oh pc2h4oh sc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h8oh-2o2 sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.933e-07 7.867 Attempt Newton solution of steady-state problem... success. Problem solved on [54] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 2 3 23 28 31 32 33 34 35 36 37 to resolve T c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh2-1 c3h8 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 cc3h4 cc4h8o ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-3 ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho ocho oh pc2h4oh sc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h8oh-2 sc4h8oh-2o2 sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.187e-06 7.457 Attempt Newton solution of steady-state problem... success. Problem solved on [65] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 39 40 41 42 43 44 45 46 to resolve T c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh2-1 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 cc4h8o ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-3 ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h8oh-2 sc4h8oh-2o2 sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.068e-05 6.623 Attempt Newton solution of steady-state problem... success. Problem solved on [75] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 8 9 31 32 39 40 42 43 44 45 46 47 48 49 50 51 52 53 54 to resolve T c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-3 ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h9o2h sc4h9oh tc4h9 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.25e-05 5.772 Attempt Newton solution of steady-state problem... success. Problem solved on [94] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 39 40 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 to resolve T c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3o2 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 ic4h8o n2 nc3h7cho nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [118] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 99 to resolve T c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5coch3 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h8 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh1-2 c4h7oh1-3 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch3 ch3o ch3o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o hcco hccoh hco hcoh ho2 hoc2h4cho hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7cho ic4h10 ic4h7 ic4h7oh ic4h8 n2 o o2 o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [151] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 to resolve T c2h c2h2 c2h3 c2h3cho c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5coch3 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-t c3h5oh c3h6 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5oh-13 c4h6 c4h6-2 c4h612 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3coch3 ch3o ch3o2 ch3oh ch4 co co2 h h2 h2c4o h2cc h2o hcco hccoh hco ho2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6co ic4h7oh n2 o o2 oh sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho2-m u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [167] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 146 to resolve c2h c2h2 c2h3 c2h3cho c2h3co c2h3coch3 c2h4 c2h5 c2h5chco c2h5coch3 c2h6 c3h3 c3h4-a c3h4-p c4h2 c4h3-i c4h4 c4h4o c4h5oh-13 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8o1-2 ch2 ch2co ch2o ch2oh ch3 ch3chchcho ch3chco ch3cho ch3coch3 ch3oh ch4 co h h2 h2c4o h2o hcco hccoh hco ho2 hocho n2 o oh sc3h5cho ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [183] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 127 128 129 130 131 132 to resolve hcco hco ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [189] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 330.65 cm/s with roaming T = 900 K P = 5066250.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 900 K pressure 5.06625e+06 Pa density 20.5698 kg/m^3 mean mol. weight 30.3823 amu 1 kg 1 kmol ----------- ------------ enthalpy 4.0202e+05 1.221e+07 J internal energy 1.5572e+05 4.731e+06 J entropy 6965.6 2.116e+05 J/K Gibbs function -5.867e+06 -1.783e+08 J heat capacity c_p 1297.9 3.943e+04 J/K heat capacity c_v 1024.3 3.112e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.202977 0.213777 -23.9689 n2 0.763194 0.70369 -20.9555 nc4h9oh 0.0338295 0.0825329 -87.5786 [ +428 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.669e-07 8.3 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.376e-07 8.283 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 6.089e-06 5.99 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.000104 4.227 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-2 ic4h7oho1-3 ic4h7oho2-3 ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho ocho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h9oh tc4h9 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.966e-07 8.193 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.602e-06 6.574 Attempt Newton solution of steady-state problem... success. Problem solved on [15] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 7 8 12 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-2 ic4h7oho1-3 ic4h7oho2-3 ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho ocho oh pc2h4oh point 12 sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h9o2h sc4h9oh tc4h9 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.966e-07 8.189 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.602e-06 6.534 Attempt Newton solution of steady-state problem... success. Problem solved on [25] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket2-1 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-3 ic4h7oho2-3 ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho ocho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.966e-07 8.181 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.602e-06 6.504 Attempt Newton solution of steady-state problem... success. Problem solved on [40] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 7 21 22 23 24 25 26 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket3-1 c4ohket4-1 cc3h4 cc4h8o ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-3 ic4h8 ic4h8o ic4h8oh ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho ocho oh pc2h4oh sc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.966e-07 8.243 Attempt Newton solution of steady-state problem... success. Problem solved on [54] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 2 3 4 23 27 28 31 32 33 34 35 36 37 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh2-1 c3h6ooh2-1o2 c3h8 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 cc3h4 cc4h8o ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-3 ic4h8 ic4h8o ic4h8oh ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho ocho oh pc2h4oh sc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h8oh-2 sc4h8oh-2o2 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.933e-07 7.862 Attempt Newton solution of steady-state problem... success. Problem solved on [67] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 30 41 42 43 44 45 46 47 48 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh2-1 c3h6ooh2-1o2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 cc4h8o ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2chchcho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-3 ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho ocho oh oh* pc2h4oh sc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h8oh-2 sc4h8oh-2o2 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [78] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 10 11 48 49 50 51 52 53 54 55 56 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh2-1 c3h8 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-3ooh-1o2 c4h7oh-4ooh-1o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 cc4h8o ch ch2 ch2(s) ch2cch2oh ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-3 ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc4h9oh nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho ocho oh pc2h4oh sc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h8oh-2 sc4h8oh-2o2 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc3h6oh tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.25e-05 5.35 Attempt Newton solution of steady-state problem... success. Problem solved on [89] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 40 41 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h7oho1-3 ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h9oh tc3h6oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [117] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 to resolve T c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h8 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoc2h4cho hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7cho o o2 o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [147] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 to resolve T c2h c2h2 c2h2oh c2h3 c2h3cho c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5coch3 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h8 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o25 c4h6oh1-13 c4h71-3 c4h71-4 c4h7oh1-3 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch3 ch3o ch3o2 ch3och3 ch3oh ch4 co co2 h h2 h2c4o h2cc h2o hcco hccoh hco hcoh ho2 hoc2h4cho hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7cho ic4h7 ic4h7oh ic4h8 n2 o o2 oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [163] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 138 139 to resolve T c2h c2h2 c2h3 c2h3cho c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5coch3 c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-t c3h5oh c3h6 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5oh-13 c4h6-2 c4h612 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-2 c4h8o1-2 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chco ch3cho ch3coch3 ch3o ch3o2 ch3oh ch4 co co2 h h2 h2c4o h2cc h2o hcco hccoh hco hcoh ho2 hocho ic3h5cho ic3h6co ic4h7oh n2 o o2 oh sc2h4oh sc3h5cho u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [182] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 125 126 127 128 129 130 131 132 133 134 135 136 137 138 to resolve c2h c2h2 c2h3 c2h4 c2h5 c2h6 c3h3 c4h2 c4h4o c4h5oh-13 ch2 ch2o ch2oh ch3 ch3oh ch4 h2c4o hcco hccoh hco ho2 n2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [196] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 401.00 cm/s with roaming T = 900 K P = 5066250.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 900 K pressure 5.06625e+06 Pa density 20.6696 kg/m^3 mean mol. weight 30.5297 amu 1 kg 1 kmol ----------- ------------ enthalpy 3.8045e+05 1.161e+07 J internal energy 1.3534e+05 4.132e+06 J entropy 6968.6 2.127e+05 J/K Gibbs function -5.8913e+06 -1.799e+08 J heat capacity c_p 1313.3 4.009e+04 J/K heat capacity c_v 1040.9 3.178e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.202293 0.212027 -23.9723 n2 0.76062 0.69793 -20.9588 nc4h9oh 0.037087 0.0900431 -87.4867 [ +428 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.225e-07 8.379 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 8.447e-07 7.613 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.247e-05 5.406 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0003699 3.423 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-2 ic4h7oho1-3 ic4h7oho2-3 ic4h7oho3-3 ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho ocho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h9oh tc4h9 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.966e-07 8.378 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.602e-06 6.588 Attempt Newton solution of steady-state problem... success. Problem solved on [15] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 7 8 12 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-2 ic4h7oho1-3 ic4h7oho2-3 ic4h8 ic4h8o ic4h8oh ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho ocho oh pc2h4oh point 12 sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h9 sc4h9o2h sc4h9oh tc4h9 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.966e-07 8.329 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.602e-06 6.542 Attempt Newton solution of steady-state problem... success. Problem solved on [25] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket2-1 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-2 ic4h7oho1-3 ic4h7oho2-3 ic4h8 ic4h8o ic4h8oh ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho ocho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.978e-07 8.378 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.068e-06 6.667 Attempt Newton solution of steady-state problem... success. Problem solved on [40] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 7 21 22 23 24 25 26 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket3-1 c4ohket4-1 cc3h4 cc4h8o ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-3 ic4h7oho2-3 ic4h8 ic4h8o ic4h8oh ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho ocho oh pc2h4oh sc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.955e-07 8.132 Attempt Newton solution of steady-state problem... success. Problem solved on [54] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 2 3 4 5 23 27 28 31 32 33 34 35 36 37 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh2-1 c3h6ooh2-1o2 c3h8 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 cc3h4 cc4h8o ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-3 ic4h8 ic4h8o ic4h8oh ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho ocho oh pc2h4oh sc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h8oh-2 sc4h8oh-2o2 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.933e-07 7.838 Attempt Newton solution of steady-state problem... success. Problem solved on [68] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 31 42 43 44 45 46 47 48 49 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh2-1 c3h6ooh2-1o2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 cc4h8o ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2chchcho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-3 ic4h8 ic4h8o ic4h8oh ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho ocho oh oh* pc2h4oh sc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h8oh-2 sc4h8oh-2o2 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [79] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 12 13 49 50 51 52 53 54 55 56 57 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh2-1 c3h8 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-3ooh-1o2 c4h7oh-4ooh-1o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 cc4h8o ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2chchcho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-3 ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc4h9oh nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho ocho oh pc2h4oh sc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h8oh-2 sc4h8oh-2o2 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc3h6oh tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.063e-05 4.425 Attempt Newton solution of steady-state problem... success. Problem solved on [90] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-3 ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho ocho oh oh* pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h9oh tc3h6oh tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [116] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 30 41 42 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h8 c3ket21 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-4ooh-1o2 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-3o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoc2h4cho hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho o o2 o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [150] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 129 to resolve T c2h c2h2 c2h2oh c2h3 c2h3cho c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5coch3 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h8 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o25 c4h6oh1-13 c4h71-3 c4h71-4 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch3 ch3o ch3o2 ch3och3 ch3oh ch4 co co2 h h2 h2c4o h2cc h2o hcco hccoh hco hcoh ho2 hoc2h4cho hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7cho ic4h7 ic4h7oh ic4h8 n2 o o2 oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [166] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 137 138 142 to resolve T c2h c2h2 c2h3 c2h3cho c2h3co c2h3coch3 c2h3oh c2h4 c2h5 c2h5chco c2h5coch3 c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h6 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-n c4h5oh-13 c4h6-2 c4h612 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-2 c4h8o1-2 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chco ch3cho ch3coch3 ch3o ch3oh ch4 co co2 h h2 h2c4o h2cc h2o hcco hccoh hco hcoh ho2 hocho ic3h5cho ic3h6co ic4h7oh n2 o o2 oh sc2h4oh sc3h5cho u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [185] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 to resolve c2h c2h2 c2h3 c2h4 c2h5 c2h6 c3h3 c4h2 c4h4o c4h5oh-13 ch2 ch2o ch2oh ch3 ch3oh h2c4o h2cc hcco hccoh hco ho2 n2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [201] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 434.42 cm/s with roaming T = 900 K P = 5066250.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 900 K pressure 5.06625e+06 Pa density 20.7688 kg/m^3 mean mol. weight 30.6762 amu 1 kg 1 kmol ----------- ------------ enthalpy 3.5923e+05 1.102e+07 J internal energy 1.1529e+05 3.537e+06 J entropy 6971.5 2.139e+05 J/K Gibbs function -5.9151e+06 -1.815e+08 J heat capacity c_p 1328.3 4.075e+04 J/K heat capacity c_v 1057.3 3.243e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.201613 0.210305 -23.9757 n2 0.758065 0.692263 -20.9622 nc4h9oh 0.0403226 0.0974313 -87.4031 [ +428 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.966e-07 8.767 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.126e-06 6.298 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.33e-05 5.28 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0007398 3.148 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-2 ic4h7oho1-3 ic4h7oho2-3 ic4h7oho3-3 ic4h8 ic4h8o ic4h8oh ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho ocho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h9 sc4h9oh tc4h9 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.955e-07 8.076 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 6.758e-06 6.45 Attempt Newton solution of steady-state problem... success. Problem solved on [15] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 7 8 12 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-2 ic4h7oho1-3 ic4h7oho2-3 ic4h7oho3-3 ic4h8 ic4h8o ic4h8oh ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho ocho oh pc2h4oh point 12 sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h9 sc4h9o2h sc4h9oh tc4h9 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.966e-07 8.42 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.602e-06 6.525 Attempt Newton solution of steady-state problem... success. Problem solved on [25] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket2-1 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-2 ic4h7oho1-3 ic4h7oho2-3 ic4h8 ic4h8o ic4h8oh ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho ocho oh pc2h4oh sc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.955e-07 8.143 Attempt Newton solution of steady-state problem... success. Problem solved on [40] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 7 20 21 22 23 24 25 26 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1 c3h6ooh2-1o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket3-1 c4ohket4-1 cc3h4 cc4h8o ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-2 ic4h7oho1-3 ic4h7oho2-3 ic4h8 ic4h8o ic4h8oh ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho ocho oh pc2h4oh sc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h8oh-2 sc4h8oh-2o2 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.933e-07 7.854 Attempt Newton solution of steady-state problem... success. Problem solved on [55] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 1 2 3 4 5 23 27 32 33 34 35 36 37 38 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh2-1 c3h6ooh2-1o2 c3h8 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 cc3h4 cc4h8o ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-3 ic4h8 ic4h8o ic4h8oh ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho ocho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h8oh-2 sc4h8oh-2o2 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 8.899e-07 7.632 Attempt Newton solution of steady-state problem... success. Problem solved on [69] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 11 32 43 44 45 46 47 48 49 50 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh2-1 c3h6ooh2-1o2 c3h8 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 cc4h8o ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2chchcho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-3 ic4h8 ic4h8o ic4h8oh ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho ocho oh oh* pc2h4oh sc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h8oh-2 sc4h8oh-2o2 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001709 3.812 Attempt Newton solution of steady-state problem... success. Problem solved on [79] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 28 43 44 46 47 48 49 50 51 52 53 54 55 56 57 58 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h8 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-4ooh-1o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 cc4h8o ch ch2 ch2(s) ch2cch2oh ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-3 ic4h8 ic4h8o ic4h8oh ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho ocho oh oh* pc2h4oh sc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h9o2h sc4h9oh tc3h6oh tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.063e-05 5.536 Attempt Newton solution of steady-state problem... success. Problem solved on [95] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 40 41 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-4ooh-1o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h7oho1-3 ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho ocho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [119] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h8 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoc2h4cho hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic4h10 ic4h7 ic4h7oh ic4h8 n2 o o2 o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [150] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5coch3 c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-2 c4h8o1-2 c4h8o2-3 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chco ch3cho ch3co ch3coch3 ch3o ch3o2 ch3och3 ch3oh ch4 co co2 h h2 h2c4o h2cc h2o hcco hccoh hco hcoh ho2 hoc2h4cho hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h6co ic4h7 ic4h7oh n2 o o2 oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho2-m u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [167] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 146 to resolve T c2h c2h2 c2h3 c2h3cho c2h3co c2h3coch3 c2h4 c2h5 c2h5chco c2h5coch3 c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-t c3h6 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5oh-13 c4h6-2 c4h612 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8o1-2 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chco ch3cho ch3coch3 ch3o ch3oh ch4 co co2 h h2 h2c4o h2cc h2o hcco hccoh hco hcoh ho2 hocho ic3h5cho ic3h6co ic4h7oh n2 o o2 oh sc2h4oh sc3h5cho u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [185] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 129 130 131 132 133 134 135 136 137 138 139 140 141 142 155 156 to resolve c2h c2h3 c4h2 c4h5oh-13 ch2 ch2oh ch3 co2 h2c4o h2cc hcco hccoh hco n2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [201] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 492.65 cm/s with roaming T = 900 K P = 5066250.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 900 K pressure 5.06625e+06 Pa density 20.8673 kg/m^3 mean mol. weight 30.8217 amu 1 kg 1 kmol ----------- ------------ enthalpy 3.3835e+05 1.043e+07 J internal energy 95567 2.946e+06 J entropy 6974.3 2.15e+05 J/K Gibbs function -5.9385e+06 -1.83e+08 J heat capacity c_p 1343.1 4.14e+04 J/K heat capacity c_v 1073.4 3.308e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.200938 0.208612 -23.979 n2 0.755526 0.686688 -20.9656 nc4h9oh 0.0435365 0.1047 -87.3264 [ +428 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.516e-07 7.987 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 9.01e-06 5.729 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001155 4.27 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-2 ic4h7oho1-3 ic4h7oho2-3 ic4h7oho3-3 ic4h8 ic4h8o ic4h8oh ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho ocho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h9 sc4h9oh tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.91e-07 7.303 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.027e-05 6.097 Attempt Newton solution of steady-state problem... success. Problem solved on [15] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 7 8 12 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-2 ic4h7oho1-3 ic4h7oho2-3 ic4h7oho3-3 ic4h8 ic4h8o ic4h8oh ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho ocho oh pc2h4oh point 12 sc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.933e-07 7.576 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.52e-05 6.196 Attempt Newton solution of steady-state problem... success. Problem solved on [25] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket2-1 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-2 ic4h7oho1-3 ic4h7oho2-3 ic4h7oho3-3 ic4h8 ic4h8o ic4h8oh ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho ocho oh pc2h4oh sc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.933e-07 7.617 Attempt Newton solution of steady-state problem... success. Problem solved on [40] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 7 20 21 22 23 24 25 26 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1 c3h6ooh2-1o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket3-1 cc3h4 cc4h8o ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-2 ic4h7oho1-3 ic4h7oho2-3 ic4h8 ic4h8o ic4h8oh ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho ocho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h8oh-2 sc4h8oh-2o2 sc4h8oh-mo2 sc4h8ohm sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 8.899e-07 7.15 Attempt Newton solution of steady-state problem... success. Problem solved on [55] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 1 2 3 4 5 6 23 27 32 33 34 35 36 37 38 39 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh2-1 c3h6ooh2-1o2 c3h8 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 cc3h4 cc4h8o ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-3 ic4h8 ic4h8o ic4h8oh ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho ocho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h8oh-2 sc4h8oh-2o2 sc4h8oh-mo2 sc4h8ohm sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.187e-06 7.302 Attempt Newton solution of steady-state problem... success. Problem solved on [71] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 33 44 45 46 47 48 49 50 51 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh2-1 c3h6ooh2-1o2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 cc4h8o ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2chchcho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-3 ic4h8 ic4h8o ic4h8oh ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho ocho oh oh* pc2h4oh sc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h8oh-2 sc4h8oh-2o2 sc4h8oh-mo2 sc4h8ohm sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.531e-05 5.316 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.379e-06 7.461 Attempt Newton solution of steady-state problem... success. Problem solved on [80] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 28 43 44 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h8 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-4ooh-1o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-3 ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho ocho oh oh* pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h9o2h sc4h9oh tc3h6oh tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.594e-05 4.891 Attempt Newton solution of steady-state problem... success. Problem solved on [99] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 40 41 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-4ooh-1o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho ocho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [124] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h8 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch3 ch3o ch3o2 ch3och3 ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoc2h4cho hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h6choh ic3h6co ic3h7 ic3h7cho ic4h10 ic4h7 ic4h7oh ic4h8 n2 o o2 o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [159] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 135 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3co c2h3coch3 c2h3oh c2h4 c2h5 c2h5chco c2h5coch3 c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h6 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6-2 c4h612 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-2 c4h8o1-2 c4h8o2-3 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chco ch3cho ch3coch3 ch3o ch3oh ch4 co co2 h h2 h2c4o h2cc h2o hcco hccoh hco hcoh ho2 hocho ic3h5cho ic3h6co ic4h7 ic4h7oh n2 o o2 oh sc2h4oh sc3h5cho sc4h7oho1-2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [175] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 to resolve c2h c2h2 c2h3 c2h3cho c2h3co c2h3coch3 c2h4 c2h5 c2h5chco c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-t c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5oh-13 c4h6-2 c4h8o1-2 ch ch2 ch2(s) ch2co ch2o ch2oh ch3 ch3chco ch3oh ch4 co h h2 h2c4o h2cc h2o hcco hccoh hco hcoh ho2 ic4h7oh n2 o oh sc3h5cho ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [191] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 133 134 135 136 137 138 139 140 141 142 143 144 145 146 to resolve c2h c2h3 c4h2 c4h5oh-13 ch2oh ch3 hcco hccoh hco n2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [205] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 526.96 cm/s with roaming T = 900 K P = 5066250.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 900 K pressure 5.06625e+06 Pa density 21.0624 kg/m^3 mean mol. weight 31.1098 amu 1 kg 1 kmol ----------- ------------ enthalpy 2.9759e+05 9.258e+06 J internal energy 57053 1.775e+06 J entropy 6979.6 2.171e+05 J/K Gibbs function -5.984e+06 -1.862e+08 J heat capacity c_p 1372.1 4.269e+04 J/K heat capacity c_v 1104.8 3.437e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.199601 0.205305 -23.9857 n2 0.750499 0.675802 -20.9722 nc4h9oh 0.0499002 0.118893 -87.1899 [ +428 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.516e-07 8.088 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 9.01e-06 5.833 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001026 4.451 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 cc4h8o ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-2 ic4h7oho1-3 ic4h7oho2-3 ic4h7oho3-3 ic4h8 ic4h8o ic4h8oh ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho ocho oh pc2h4oh sc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.187e-06 6.796 Attempt Newton solution of steady-state problem... success. Problem solved on [15] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 7 8 12 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h4o2h c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 cc4h8o ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-2 ic4h7oho1-3 ic4h7oho2-3 ic4h7oho3-3 ic4h8 ic4h8o ic4h8oh ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho ocho oh pc2h4oh point 12 sc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h8ohm sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.187e-06 6.857 Attempt Newton solution of steady-state problem... success. Problem solved on [25] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h4o2h c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket2-1 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc3h4 cc4h8o ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-2 ic4h7oho1-3 ic4h7oho2-3 ic4h7oho3-3 ic4h8 ic4h8o ic4h8oh ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho ocho oh pc2h4oh sc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h8oh-2 sc4h8oh-mo2 sc4h8ohm sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.187e-06 7.179 Attempt Newton solution of steady-state problem... success. Problem solved on [40] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 7 15 20 21 22 23 24 25 26 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h4o2h c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1 c3h6ooh2-1o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket3-1 cc3h4 cc4h8o ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-2 ic4h7oho1-3 ic4h7oho2-3 ic4h7oho3-3 ic4h8 ic4h8o ic4h8oh ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho ocho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h8oh-2 sc4h8oh-2o2 sc4h8oh-mo2 sc4h8ohm sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc3h6ohcho tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.582e-06 7.053 Attempt Newton solution of steady-state problem... success. Problem solved on [56] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 1 2 3 4 5 6 28 33 34 35 36 37 38 39 40 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h4o2h c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh2-1 c3h6ooh2-1o2 c3h8 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 cc3h4 cc4h8o ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-2 ic4h7oho1-3 ic4h8 ic4h8o ic4h8oh ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho ocho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h8oh-2 sc4h8oh-2o2 sc4h8oh-mo2 sc4h8ohm sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.797e-05 5.031 Attempt Newton solution of steady-state problem... success. Problem solved on [71] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 13 28 33 43 44 45 46 47 48 49 50 51 52 53 54 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh2-1 c3h8 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 cc4h8o ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-3 ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h8oh-2 sc4h8oh-2o2 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc3h6oh tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001709 4.984 Attempt Newton solution of steady-state problem... success. Problem solved on [86] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-4ooh-1o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h9o2h sc4h9oh tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [103] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [131] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 to resolve T c c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h6 c3h6o1-2 c3h6o1-3 c3h8 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6-2 c4h612 c4h6o23 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-2 c4h8o1-2 c4h8o2-3 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chco ch3cho ch3coch3 ch3o ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hocho ic3h5cho ic3h6co ic3h7 ic4h10 ic4h7 ic4h7oh n2 o o2 o2cho oh sc3h5cho sc4h7oho1-2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [173] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 131 132 133 134 135 136 137 138 139 140 141 142 143 147 148 149 to resolve T c c2h c2h2 c2h3 c2h3cho c2h4 c2h5 c2h6 c3h3 c3h4-a c3h4-p c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5oh-13 ch ch2 ch2(s) ch2co ch2o ch2oh ch3 ch3chco ch3oh ch4 co co2 h h2 h2c4o h2cc h2o hcco hccoh hco hcoh ho2 ic3h6co n2 o o2 oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [189] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 to resolve c2h c4h2 ch2 ch2oh ch3 hcco hccoh hco n2 o ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [204] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 593.25 cm/s with roaming T = 900 K P = 5066250.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 900 K pressure 5.06625e+06 Pa density 21.5388 kg/m^3 mean mol. weight 31.8136 amu 1 kg 1 kmol ----------- ------------ enthalpy 2.0112e+05 6.398e+06 J internal energy -34095 -1.085e+06 J entropy 6991.2 2.224e+05 J/K Gibbs function -6.0909e+06 -1.938e+08 J heat capacity c_p 1440.6 4.583e+04 J/K heat capacity c_v 1179.2 3.752e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.196335 0.197478 -24.0022 n2 0.73822 0.650041 -20.9887 nc4h9oh 0.065445 0.152481 -86.9188 [ +428 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.813e-06 6.558 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.805e-05 5.086 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0008211 3.188 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 7 to resolve T ac3h5ooh c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h4o2h c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3 c3h6ooh1-3o2 c3h6ooh2-1 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 cc4h8o ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-2 ic4h7oho1-3 ic4h7oho2-3 ic4h7oho3-3 ic4h8 ic4h8o ic4h8oh ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h8oh-2o2 sc4h8oh-mo2 sc4h8ohm sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 6.328e-06 6.596 Attempt Newton solution of steady-state problem... success. Problem solved on [17] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 7 8 9 10 11 12 13 to resolve T ac3h5ooh c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h4o2h c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 cc4h8o ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-2 ic4h7oho1-3 ic4h7oho2-3 ic4h7oho3-3 ic4h8 ic4h8o ic4h8oh ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h8oh-2 sc4h8oh-2o2 sc4h8oh-mo2 sc4h8ohm sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 9.492e-06 6.483 Attempt Newton solution of steady-state problem... success. Problem solved on [31] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 to resolve T ac3h5ooh c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h4o2h c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc3h4 cc4h8o ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-2 ic4h7oho1-3 ic4h7oho2-3 ic4h7oho3-3 ic4h8 ic4h8o ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h8oh-2 sc4h8oh-2o2 sc4h8oh-mo2 sc4h8ohm sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.848e-05 6.019 Attempt Newton solution of steady-state problem... success. Problem solved on [51] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 7 15 20 21 22 23 24 25 26 27 28 29 30 31 32 to resolve T ac3h5ooh c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h4o2h c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-3o2 c3h6ooh2-1 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket3-1 c4ohket4-2 cc3h4 cc4h8o ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-3 ic4h7oho3-3 ic4h8 ic4h8o ic4h8oh ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h8oh-2 sc4h8oh-2o2 sc4h8oh-mo2 sc4h8ohm sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc3h6oh tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [73] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 1 2 3 4 5 6 7 8 22 28 34 35 36 37 38 39 40 41 42 43 44 45 46 47 to resolve T c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh2-1 c3h6ooh2-1o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 cc3h4 cc4h8o ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2chchcho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-3 ic4h8 ic4h8o ic4h8oh ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h8oh-2 sc4h8oh-2o2 sc4h8oh-mo2 sc4h8ohm sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc3h6oh tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [97] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 36 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 to resolve T c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh2-1 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h8oh-2 sc4h8oh-2o2 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [118] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 43 44 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 to resolve T c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-4ooh-1o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 ch2 ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h8oh-1 sc4h9o2h sc4h9oh tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [145] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 96 97 98 to resolve T c2h2 c2h3 c2h3choch2 c2h3co c2h3oh c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h8 c4h10 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-4 c4h8oh-4o2 ch2cho ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3cho ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h2 h2o h2o2 hcco hco ho2 ho2cho hocho ic3h5ch2oh ic3h5oh ic3h6choh ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7oh ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc4h9oh o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9o2h sc4h9oh tc4h9 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [181] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 59 60 69 70 71 72 73 74 75 76 77 78 79 80 81 82 to resolve c2h3choch2 c2h3co c2h5 c2h5oh c3h5-a c3h8 c4h10 c4h5-i c4h6o23 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 ch2cho h2o2 hco ho2 ic3h7 ic4h10 n2 o2cho oh sc4h9oh ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [197] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 70 71 98 99 to resolve n2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [201] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 69 70 71 72 to resolve n2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [205] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 74 75 to resolve n2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [207] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 747.55 cm/s with roaming ALPHA = 0.100000 T = 300 K P = 5066250.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 300 K pressure 5.06625e+06 Pa density 60.1808 kg/m^3 mean mol. weight 29.6297 amu 1 kg 1 kmol ----------- ------------ enthalpy -1.5769e+05 -4.672e+06 J internal energy -2.4187e+05 -7.167e+06 J entropy 5734.1 1.699e+05 J/K Gibbs function -1.8779e+06 -5.564e+07 J heat capacity c_p 1032 3.058e+04 J/K heat capacity c_v 751.38 2.226e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.206469 0.222978 -22.3393 n2 0.776325 0.733979 -19.3864 nc4h9oh 0.0172058 0.0430427 -153.716 [ +440 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.204e-05 3.429 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0005474 4.945 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0007794 4.483 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0003121 4.405 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0004999 4.01 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.003203 2.769 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.509e-05 2.816 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.001156 2.817 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 to resolve T ac3h5ooh but1yne butanoicacid c2h2 c2h3cho c2h3coch3 c2h3oh c2h4 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5oh c3h6 c3h6ooh1-2o2 c3h8 c3ket12 c3ket13 c3ket21 c4h2 c4h4 c4h5oh-13 c4h6 c4h6-2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-4 c4h7oh2-1 c4h7oho1-3 c4h7oho1-4 c4h8-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 c4ohket4-3 ch2ch2cho ch2co ch2o ch2ocho ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co3 ch3co3h ch3coch2o2 ch3coch3 ch3o2 ch3o2h ch3ocho ch3oh ch4 co co2 h2 h2c4o h2o h2o2 hccoh ho2 ho2cho hoc2h4cho hoch2cho hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5oh n2 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2cho oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001139 4.933 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.000865 4.074 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.02217 2.722 Attempt Newton solution of steady-state problem... success. Problem solved on [16] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 3 4 5 6 7 8 9 10 12 to resolve T ac3h5ooh but1yne butanoicacid c2h2 c2h3 c2h3cho c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5oh c3h6 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h2 c4h4 c4h4o c4h5-2 c4h5oh-13 c4h6 c4h6-2 c4h612 c4h71-3 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-4 c4h7oh2-1 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 c4ohket4-3 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co3 ch3co3h ch3coch2o2 ch3coch3 ch3o2 ch3o2h ch3ocho ch3oh ch4 co co2 h2 h2c4o h2o h2o2 hcco hccoh ho2 hoc2h4cho hoch2cho hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic4h7oh ic4h8 n2 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2cho oh sc3h5cho u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.594e-05 4.68 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0005767 4.785 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.006568 3.048 Attempt Newton solution of steady-state problem... success. Problem solved on [25] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 6 7 8 9 10 11 12 13 14 15 16 to resolve T butanoicacid c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h4 c4h4o c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4o2 c4h8oh-4o2h c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 ch2cho ch2co ch2o ch2ocho ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h2 h2c4o h2o h2o2 hccoh hco ho2 ho2cho hoc2h4cho hoch2cho hoch2o2h hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7cho ic3h7o2h ic4h10 ic4h7oh ic4h7oho1-3 ic4h7oho2-3 ic4h8 ic4h8o n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002563 4.558 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.002919 3.361 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.009853 2.921 Attempt Newton solution of steady-state problem... success. Problem solved on [36] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 to resolve T ac3h5ooh butanoicacid c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h4 c4h4o c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 c4ohket4-3 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3choococh3 ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h2 h2c4o h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7cho ic4h10 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-m sc4h7oho2-m sc4h7oho3-m sc4h9o2h u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002563 4.722 Attempt Newton solution of steady-state problem... success. Problem solved on [51] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 to resolve T ac3h5ooh butanoicacid c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5oh c3h6 c3h6cho-1 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h4 c4h4o c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 c4ohket4-3 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h2 h2c4o h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2h hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7oh ic4h8 ic4h8o n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h9o2h u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [74] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 51 52 53 54 to resolve T ac3h5ooh butanoicacid c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h4 c4h4o c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 c4ohket4-3 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h2 h2c4o h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h7cho ic3h7o2 ic4h10 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h9o2h u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [94] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 65 66 to resolve T ac3h5ooh butanoicacid c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5oh c3h6 c3h6cho-1 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h4 c4h4o c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 c4ohket3-1 c4ohket4-1 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co h2 h2o h2o2 ho2 ho2cho hoc2h4cho hoch2cho hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5oh ic3h7o2 ic4h10 ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho2-m sc4h7oho3-m u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [117] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 to resolve ac3h5ooh c2h2 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h4-a c3h4-p c3h5-a c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h4 c4h4o c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-3ooh-1o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1o2 c4h8oh-2o2 c4h8oh-3o2 c4h8oh-4o2 c4ohket1-3 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o2 ch3o2h ch3ocho ch3oh ch4 co h2 h2o h2o2 ho2 ho2cho hoc2h4cho hoch2cho hocho ic3h5oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o2c2h4oh o2ch2cho o2cho oh sc3h5cho ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [141] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 34 35 36 37 41 42 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 to resolve c2h3cho c2h3oh c2h4 c2h5 c2h5chco c2h5o2 c2h5oh c2h6 c3h4-a c3h5-a c3h5oh c3h6 c3h8 c3ket13 c4h10 c4h6 c4h6o23 c4h6oh1-13 c4h71-3 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8oh-1o2 ch2cho ch2co ch3 ch3chchoh ch3chco ch3coch2o2 ch3o2 ch3o2h ho2 ic3h5oh nc3h7cho nc4ket13 o2cho ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [169] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 44 to resolve c3ket13 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [170] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 0.91 cm/s with roaming T = 300 K P = 5066250.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 300 K pressure 5.06625e+06 Pa density 61.1042 kg/m^3 mean mol. weight 30.0843 amu 1 kg 1 kmol ----------- ------------ enthalpy -2.4699e+05 -7.431e+06 J internal energy -3.299e+05 -9.925e+06 J entropy 5712.2 1.718e+05 J/K Gibbs function -1.9607e+06 -5.899e+07 J heat capacity c_p 1043.5 3.139e+04 J/K heat capacity c_v 767.13 2.308e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.20436 0.217365 -22.3496 n2 0.768392 0.715501 -19.3967 nc4h9oh 0.027248 0.0671345 -153.256 [ +440 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.503e-07 5.823 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 9.622e-06 5.638 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.706e-06 7.163 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 to resolve Acethoin T ac3h5ooh but1yne butanoicacid butatriene c2h2 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh-1 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h5oh-13 c4h6 c4h6o23 c4h6oh1-13 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch3 ch3chchoh ch3chco ch3cho ch3choococh3 ch3co3 ch3co3h ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2o h2o2 hcco hccoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al hydroxybutanal ic3h5oh ic3h7o2 ic3h7o2h n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh sc3h5cho sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.219e-06 7.104 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001081 4.306 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.004157 3.724 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.1065 1.788 Attempt Newton solution of steady-state problem... success. Problem solved on [16] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 3 4 5 6 7 8 9 10 12 to resolve T ac3h5ooh but1yne butanoicacid butatriene c2h c2h2 c2h3 c2h3cho c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh-1 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h5-2 c4h5oh-13 c4h6 c4h6oh1-13 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch3 ch3chchoh ch3chco ch3cho ch3choococh3 ch3co3 ch3co3h ch3coch2o2 ch3coch3 ch3o2 ch3o2h ch3ocho ch3oh ch4 co co2 h h2 h2o h2o2 hcco hccoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5oh ic3h7o2 ic3h7o2h n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh sc3h5cho sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.219e-06 7.063 Attempt Newton solution of steady-state problem... success. Problem solved on [25] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 6 7 8 9 10 11 to resolve T ac3h5ooh but1yne butanoicacid butatriene c2h c2h2 c2h3 c2h3cho c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh-1 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h4 c4h5-2 c4h5oh-13 c4h6 c4h6oh1-13 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchoh ch3chco ch3cho ch3choococh3 ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o2 ch3o2h ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5oh ic3h7o2 ic3h7o2h n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh sc3h5cho sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.164e-06 7.152 Attempt Newton solution of steady-state problem... success. Problem solved on [31] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 9 10 11 12 13 14 to resolve T ac3h5ooh but1yne butanoicacid butatriene c2h c2h2 c2h2oh c2h3 c2h3cho c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh-1 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h4 c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6-2 c4h6oh1-13 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2o c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3o c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4o c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 ch2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchoh ch3chco ch3cho ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o2 ch3o2h ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5oh ic3h7o2 ic3h7o2h n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh sc3h5cho sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.531e-05 6.302 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002883 4.768 Attempt Newton solution of steady-state problem... success. Problem solved on [37] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 12 13 14 15 16 17 18 to resolve T ac3h5ooh but1yne butanoicacid butatriene c2h c2h2 c2h2oh c2h3 c2h3cho c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6oh1-13 c4h71-3 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2o c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4o c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchoh ch3chco ch3cho ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o2 ch3o2h ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5oh ic3h7o2 ic3h7o2h n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.5e-05 5.293 Attempt Newton solution of steady-state problem... success. Problem solved on [44] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 15 16 17 18 19 20 21 22 to resolve T ac3h5ooh but1yne butanoicacid butatriene c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-2o2 c4h8ooh2-1o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 ch2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.848e-05 5.844 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0007298 4.075 Attempt Newton solution of steady-state problem... success. Problem solved on [52] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 17 18 19 20 21 22 23 24 25 26 to resolve T ac3h5ooh but1yne butanoicacid c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-2o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoch2cho hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho2-m u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.594e-05 5.345 Attempt Newton solution of steady-state problem... success. Problem solved on [62] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 to resolve T ac3h5ooh but1yne butanoicacid c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc3h4 ch2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-m sc4h7oho2-m sc4h8oh-mo2 sc4h9o2 sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.375e-05 5.342 Attempt Newton solution of steady-state problem... success. Problem solved on [77] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 to resolve T but1yne butanoicacid c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-3 c4ohket1-4 c4ohket2-4 c4ohket3-1 c4ohket4-2 cc3h4 ch2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9o2 sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [97] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 to resolve T c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-3 c4ohket3-1 ch2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co h h2 h2c4o h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [125] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 to resolve c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-t c3h5oh c3h6 c3h6o1-2 c3h8 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3coch2 ch3coch2o2 ch3coch3 ch3o2 ch3o2h ch3oh ch4 h h2c4o h2o2 hcco hccoh hco ho2 hocho ic3h5ch2oh ic3h5oh ic3h7 ic4h10 ic4h8 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc3h5cho ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [166] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 52 53 57 58 59 60 64 65 66 67 68 73 74 75 76 77 78 79 80 81 82 to resolve c2h5 c2h5o2 c4h10 c4h71-3 c4h8oh-3o2 ch3o2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.063e-05 4.105 Attempt Newton solution of steady-state problem... success. Problem solved on [187] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 58 to resolve c4h8oh-3o2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [188] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 7.04 cm/s with roaming T = 300 K P = 5066250.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 300 K pressure 5.06625e+06 Pa density 61.7094 kg/m^3 mean mol. weight 30.3823 amu 1 kg 1 kmol ----------- ------------ enthalpy -3.0407e+05 -9.238e+06 J internal energy -3.8617e+05 -1.173e+07 J entropy 5697.6 1.731e+05 J/K Gibbs function -2.0134e+06 -6.117e+07 J heat capacity c_p 1050.9 3.193e+04 J/K heat capacity c_v 777.19 2.361e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.202977 0.213777 -22.3564 n2 0.763194 0.70369 -19.4035 nc4h9oh 0.0338295 0.0825329 -153.039 [ +440 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.669e-07 5.472 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.276e-06 6.953 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.353e-06 7.51 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.468e-05 5.062 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0008887 3.604 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.003796 3.237 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.02432 3.266 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.00974 2.95 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 to resolve Acetaldol Acethoin T ac3h5ooh but1yne butanoicacid butatriene c2h2 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h5oh-13 c4h6 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 ch2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3choococh3 ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 formicanhydride h h2 h2o h2o2 hcco hccoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al hydroxybutanal ic3h5oh ic3h6choh ic3h6oh ic3h7cho ic3h7o2 ic3h7o2h ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.813e-06 7.124 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.208e-05 4.646 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.002771 4.004 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.04735 2.934 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.3034 2.308 Attempt Newton solution of steady-state problem... success. Problem solved on [15] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 3 4 5 6 7 8 9 12 to resolve Acethoin T ac3h5ooh but1yne butanoicacid butatriene c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h5-2 c4h5oh-13 c4h6 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 ch2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchoh ch3chco ch3cho ch3choococh3 ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al hydroxybutanal ic3h5oh ic3h7cho ic3h7o2 ic3h7o2h ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh point 12 sc3h5cho sc4h7oho1-2 sc4h7oho2-m sc4h7oho3-m sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.109e-06 7.37 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.406e-05 4.961 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.001386 4.146 Attempt Newton solution of steady-state problem... success. Problem solved on [23] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 6 7 8 9 10 11 12 13 14 to resolve T ac3h5ooh but1yne butanoicacid butatriene c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh-1 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h5-2 c4h5oh-13 c4h6 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-4 c4h72-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 ch2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchoh ch3chco ch3cho ch3choococh3 ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5oh ic3h7o2 ic3h7o2h n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh sc3h5cho sc4h7oho2-m sc4h7oho3-m sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.582e-06 7.655 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.055e-05 5.428 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.001039 4.267 Attempt Newton solution of steady-state problem... success. Problem solved on [32] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 9 10 11 12 13 14 to resolve T ac3h5ooh but1yne butanoicacid butatriene c2h c2h2 c2h3 c2h3cho c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h4 c4h5-2 c4h5oh-13 c4h6 c4h6oh1-13 c4h6oh1-32 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchoh ch3chco ch3cho ch3choococh3 ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5oh ic3h7o2 ic3h7o2h n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh sc3h5cho sc4h7oho3-m sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.373e-06 7.48 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 6.082e-05 5.486 Attempt Newton solution of steady-state problem... success. Problem solved on [38] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 12 13 14 15 16 17 34 to resolve T ac3h5ooh but1yne butanoicacid butatriene c2h c2h2 c2h2oh c2h3 c2h3cho c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6oh1-13 c4h6oh1-32 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchoh ch3chco ch3cho ch3choococh3 ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5oh ic3h6oh ic3h7o2 ic3h7o2h n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket23 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h7oh-1ooh-2o2 sc4h8oh-2o2 sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.339e-06 6.237 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.027e-05 6.564 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001155 4.908 Attempt Newton solution of steady-state problem... success. Problem solved on [45] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 15 16 17 18 19 20 21 to resolve T ac3h5ooh but1yne butanoicacid butatriene c2h c2h2 c2h2oh c2h3 c2h3cho c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchoh ch3chco ch3cho ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5oh ic3h6oh ic3h7o2 ic3h7o2h n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket23 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h8oh-2o2 sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.271e-05 5.697 Attempt Newton solution of steady-state problem... success. Problem solved on [52] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 17 18 19 20 21 22 23 24 25 to resolve T ac3h5ooh but1yne butanoicacid butatriene c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-2o2 c4h8ooh1-3o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h7oh-mooh-2o2 sc4h7oho1-2 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h8oh-mo2 sc4h8oh-mo2h sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.271e-05 5.673 Attempt Newton solution of steady-state problem... success. Problem solved on [61] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 21 22 23 24 25 26 27 28 29 30 31 to resolve T ac3h5ooh but1yne butanoicacid butatriene c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-2o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h8oh-mo2 sc4h9o2 sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [72] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 to resolve T but1yne butanoicacid c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h8oh-mo2 sc4h9o2 sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [88] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 to resolve T but1yne butanoicacid c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-3 c4ohket3-1 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9o2 sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [112] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 to resolve c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6oh c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-3 c4ohket3-1 ch2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3oh ch4 co h h2 h2c4o h2cc h2o2 hcco hccoh hco ho2 ho2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h7 ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9oh ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [147] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 to resolve c2h3 c2h3oh c2h5 c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5oh c3h6 c3h6o1-2 c3h8 c4h10 c4h2 c4h3-i c4h4 c4h5-2 c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h8-1 c4h8-2 c4h8oh-1o2 c4h8oh-2o2 c4h8oh-3o2 c4h8oh-4o2 c4ohket1-3 ch2ch2cho ch2cho ch2co ch2ocho ch3chchcho ch3chchoh ch3chco ch3coch2 ch3coch2o2 ch3coch3 ch3o2 ch3o2h hcco hccoh ho2 ic3h5oh nc3h7o2 nc4ket12 nc4ket13 nc4ket14 o2c2h4oh pc2h4oh sc2h4oh ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [192] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 10.51 cm/s with roaming T = 300 K P = 5066250.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 300 K pressure 5.06625e+06 Pa density 62.0089 kg/m^3 mean mol. weight 30.5297 amu 1 kg 1 kmol ----------- ------------ enthalpy -3.3191e+05 -1.013e+07 J internal energy -4.1361e+05 -1.263e+07 J entropy 5690.4 1.737e+05 J/K Gibbs function -2.039e+06 -6.225e+07 J heat capacity c_p 1054.4 3.219e+04 J/K heat capacity c_v 782.1 2.388e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.202293 0.212027 -22.3598 n2 0.76062 0.69793 -19.4069 nc4h9oh 0.037087 0.0900431 -152.948 [ +440 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.006e-07 5.405 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.851e-06 7.365 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.353e-06 7.488 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.468e-05 4.386 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0008887 3.822 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.006749 3.282 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.05125 2.011 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 to resolve Acetaldol Acethoin T ac3h5ooh but1yne butanoicacid butatriene c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h5oh-13 c4h6 c4h6o23 c4h6o25 c4h6oh1-13 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 ch2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3choococh3 ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al hydroxybutanal ic3h5oh ic3h6choh ic3h6oh ic3h7cho ic3h7o2 ic3h7o2h ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.813e-06 7.104 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.208e-05 4.684 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.002771 3.968 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.04735 2.893 Attempt Newton solution of steady-state problem... success. Problem solved on [16] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 3 4 5 6 7 8 9 to resolve Acethoin T ac3h5ooh but1yne butanoicacid butatriene c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h5-2 c4h5oh-13 c4h6 c4h6o23 c4h6o25 c4h6oh1-13 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 ch2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchoh ch3chco ch3cho ch3choococh3 ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al hydroxybutanal ic3h5oh ic3h7cho ic3h7o2 ic3h7o2h ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh sc3h5cho sc4h7oho1-2 sc4h7oho2-m sc4h7oho3-m sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.373e-06 7.581 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 6.082e-05 5.209 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.002338 4.056 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.03995 3.934 Attempt Newton solution of steady-state problem... success. Problem solved on [23] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 5 6 7 8 9 10 11 12 13 14 to resolve T ac3h5ooh but1yne butanoicacid butatriene c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh-1 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h4 c4h5-2 c4h5oh-13 c4h6 c4h6o23 c4h6oh1-13 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 ch2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchoh ch3chco ch3cho ch3choococh3 ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5oh ic3h7o2 ic3h7o2h n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh sc3h5cho sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.164e-06 7.476 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 8.109e-05 5.352 Attempt Newton solution of steady-state problem... success. Problem solved on [33] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 4 9 10 11 12 13 14 15 to resolve T ac3h5ooh but1yne butanoicacid butatriene c2h c2h2 c2h3 c2h3cho c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh-1 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h4 c4h5-2 c4h5oh-13 c4h6 c4h6oh1-13 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchoh ch3chco ch3cho ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5oh ic3h7o2 ic3h7o2h n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh point 4 sc3h5cho sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.746e-06 7.18 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.406e-05 5.507 Attempt Newton solution of steady-state problem... success. Problem solved on [41] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 14 15 16 17 18 19 20 37 to resolve T ac3h5ooh but1yne butanoicacid butatriene c2h c2h2 c2h2oh c2h3 c2h3cho c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6oh1-13 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchoh ch3chco ch3cho ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5oh ic3h7o2 ic3h7o2h n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.339e-06 6.33 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.027e-05 6.367 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001539 4.939 Attempt Newton solution of steady-state problem... success. Problem solved on [49] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 18 19 20 21 22 23 24 25 to resolve T ac3h5ooh but1yne butanoicacid butatriene c2h c2h2 c2h2oh c2h3 c2h3cho c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6oh1-13 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5oh ic3h6oh ic3h7 ic3h7o2 ic3h7o2h n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h8oh-2o2 sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.271e-05 5.681 Attempt Newton solution of steady-state problem... success. Problem solved on [57] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 21 22 23 24 25 26 27 28 29 30 31 to resolve T ac3h5ooh but1yne butanoicacid butatriene c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-2o2 c4h8ooh1-3o2 c4h8ooh2-1o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h7oh-mooh-2o2 sc4h7oho1-2 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h8oh-mo2 sc4h8oh-mo2h sc4h9o2 sc4h9o2h sc4h9oh tc4h9 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.695e-05 5.512 Attempt Newton solution of steady-state problem... success. Problem solved on [68] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 27 28 29 30 31 32 33 34 35 36 37 38 to resolve T ac3h5ooh but1yne butanoicacid butatriene c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-2o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h8oh-mo2 sc4h9o2 sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.063e-05 5.228 Attempt Newton solution of steady-state problem... success. Problem solved on [80] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 to resolve T but1yne butanoicacid butatriene c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h8oh-mo2 sc4h9o2 sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.688e-05 5.183 Attempt Newton solution of steady-state problem... success. Problem solved on [97] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 to resolve T but1yne butanoicacid c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket3-1 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9o2 sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [121] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 to resolve c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6oh c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-3 c4ohket3-1 cc3h4 ch2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3oh ch4 co h h2 h2c4o h2cc h2o2 hcco hccoh hco ho2 ho2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h7 ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9oh ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [155] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 92 93 94 to resolve c2h3 c2h3oh c2h5 c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5oh c3h6 c3h6o1-2 c3h8 c4h10 c4h2 c4h3-i c4h4 c4h5-2 c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h8-1 c4h8-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2o2 c4h8oh-3o2 c4h8oh-4o2 c4ohket1-3 ch2ch2cho ch2cho ch2co ch2ocho ch3chchcho ch3chchoh ch3chco ch3coch2 ch3coch2o2 ch3coch3 ch3o2 ch3o2h hcco hccoh ho2 ic3h5oh nc3h7o2 nc4ket12 nc4ket13 nc4ket14 o2c2h4oh pc2h4oh sc2h4oh ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [199] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 10.65 cm/s with roaming T = 300 K P = 5066250.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 300 K pressure 5.06625e+06 Pa density 62.3065 kg/m^3 mean mol. weight 30.6762 amu 1 kg 1 kmol ----------- ------------ enthalpy -3.593e+05 -1.102e+07 J internal energy -4.4061e+05 -1.352e+07 J entropy 5683.1 1.743e+05 J/K Gibbs function -2.0642e+06 -6.332e+07 J heat capacity c_p 1058 3.245e+04 J/K heat capacity c_v 786.93 2.414e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.201613 0.210305 -22.3631 n2 0.758065 0.692263 -19.4103 nc4h9oh 0.0403226 0.0974313 -152.864 [ +440 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.002e-06 5.058 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.901e-06 7.777 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.216e-06 5.681 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002774 4.178 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.00474 3.421 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.03599 2.582 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 to resolve Acethoin T ac3h5ooh but1yne butanoicacid butatriene c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h5oh-13 c4h6 c4h6o23 c4h6o25 c4h6oh1-13 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 ch2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchoh ch3chco ch3cho ch3choococh3 ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al hydroxybutanal ic3h5oh ic3h6oh ic3h7cho ic3h7o2 ic3h7o2h ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho2-m sc4h7oho3-m sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.219e-06 7.106 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001081 4.609 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.002771 3.778 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.03156 2.264 Attempt Newton solution of steady-state problem... success. Problem solved on [16] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 3 4 5 6 7 8 9 10 to resolve T ac3h5ooh but1yne butanoicacid butatriene c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh-1 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h4 c4h5-2 c4h5oh-13 c4h6 c4h6o23 c4h6o25 c4h6oh1-13 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 ch2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchoh ch3chco ch3cho ch3choococh3 ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al hydroxybutanal ic3h5oh ic3h7cho ic3h7o2 ic3h7o2h n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh sc3h5cho sc4h7oho3-m sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 6.328e-06 6.858 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002433 4.771 Attempt Newton solution of steady-state problem... success. Problem solved on [24] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 5 6 7 8 9 10 11 13 14 to resolve T ac3h5ooh but1yne butanoicacid butatriene c2h c2h2 c2h3 c2h3cho c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh-1 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h4 c4h5-2 c4h5oh-13 c4h6 c4h6o23 c4h6oh1-13 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchoh ch3chco ch3cho ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5oh ic3h7o2 ic3h7o2h n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh sc3h5cho sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 6.328e-06 6.93 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002433 5.015 Attempt Newton solution of steady-state problem... success. Problem solved on [33] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 4 9 10 11 12 13 14 15 16 29 to resolve T ac3h5ooh but1yne butanoicacid butatriene c2h c2h2 c2h2oh c2h3 c2h3cho c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh-1 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h4 c4h5-2 c4h5oh-13 c4h6 c4h6-2 c4h6oh1-13 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchoh ch3chco ch3cho ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o2 ch3o2h ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5oh ic3h7o2 ic3h7o2h n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh point 4 sc3h5cho sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.746e-06 7.023 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.406e-05 5.568 Attempt Newton solution of steady-state problem... success. Problem solved on [43] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 14 15 16 17 18 19 20 to resolve T ac3h5ooh but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh-1 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6oh1-13 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchoh ch3chco ch3cho ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5oh ic3h7o2 ic3h7o2h n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.068e-05 6.176 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 8.109e-05 5.863 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0006158 4.156 Attempt Newton solution of steady-state problem... success. Problem solved on [50] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 18 19 20 21 22 23 24 25 to resolve T ac3h5ooh but1yne butanoicacid butatriene c2h c2h2 c2h2oh c2h3 c2h3cho c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6oh1-13 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h7 ic3h7o2 ic3h7o2h ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.068e-05 5.874 Attempt Newton solution of steady-state problem... success. Problem solved on [58] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 21 22 23 24 25 26 27 28 29 30 31 to resolve T ac3h5ooh but1yne butanoicacid butatriene c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-2o2 c4h8ooh1-3o2 c4h8ooh2-1o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h7oh-mooh-2o2 sc4h7oho1-2 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-mo2 sc4h8oh-mo2h sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.375e-05 5.406 Attempt Newton solution of steady-state problem... success. Problem solved on [69] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 27 28 29 30 31 32 33 34 35 36 37 38 to resolve T ac3h5ooh but1yne butanoicacid butatriene c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-2o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h9o2 sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [81] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 to resolve T ac3h5ooh but1yne butanoicacid c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h8oh-mo2 sc4h9o2 sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [99] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 to resolve T but1yne butanoicacid c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-3 c4ohket1-4 c4ohket3-1 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9o2 sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [124] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 to resolve c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6oh c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-3 c4ohket3-1 ch2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3oh ch4 h h2 h2c4o h2cc h2o2 hcco hccoh hco ho2 ho2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h7 ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9oh ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [161] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 91 92 93 94 95 to resolve c2h3oh c2h5 c2h5o2 c2h5oh c3h4-a c3h5-a c3h5oh c3h8 c4h10 c4h4 c4h5-2 c4h6 c4h6o23 c4h71-3 c4h71-4 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h8-1 c4h8-2 c4h8oh-1o2 c4h8oh-2o2 c4h8oh-3o2 c4h8oh-4o2 c4ohket1-3 ch2cho ch2ocho ch3chchcho ch3chchoh ch3coch2 ch3coch2o2 ch3o2 ch3o2h hcco ho2 ic3h5oh nc3h7o2 nc4ket12 nc4ket13 nc4ket14 o2c2h4oh sc2h4oh ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [204] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 9.67 cm/s with roaming T = 300 K P = 5066250.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 300 K pressure 5.06625e+06 Pa density 62.602 kg/m^3 mean mol. weight 30.8217 amu 1 kg 1 kmol ----------- ------------ enthalpy -3.8625e+05 -1.19e+07 J internal energy -4.6717e+05 -1.44e+07 J entropy 5676 1.749e+05 J/K Gibbs function -2.089e+06 -6.439e+07 J heat capacity c_p 1061.4 3.272e+04 J/K heat capacity c_v 791.68 2.44e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.200938 0.208612 -22.3665 n2 0.755526 0.686688 -19.4136 nc4h9oh 0.0435365 0.1047 -152.787 [ +440 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.068e-05 6.45 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.003e-06 6.535 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.697e-05 4.173 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.001973 3.784 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.00632 2.992 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.007592 2.857 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.009121 2.682 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.002739 2.788 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.006582 3.358 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0003844 -0.4838 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 to resolve Acethoin T ac3h5ooh but1yne butanoicacid butatriene c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h4 c4h5oh-13 c4h6 c4h6o23 c4h6o25 c4h6oh1-13 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 ch2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchoh ch3chco ch3cho ch3choococh3 ch3co3 ch3co3h ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al hydroxybutanal ic3h5oh ic3h6oh ic3h7cho ic3h7o2 ic3h7o2h ic4h8oh-3o ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh sc3h5cho sc3h5co sc4h7oho3-m sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.219e-06 7.146 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.208e-05 4.567 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.001847 3.966 Attempt Newton solution of steady-state problem... success. Problem solved on [16] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 3 4 5 6 7 8 9 10 12 to resolve T ac3h5ooh but1yne butanoicacid butatriene c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh-1 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h4 c4h5-2 c4h5oh-13 c4h6 c4h6o23 c4h6oh1-13 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 ch2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchoh ch3chco ch3cho ch3choococh3 ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5oh ic3h7o2 ic3h7o2h n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh sc3h5cho sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 6.328e-06 7.029 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001622 4.927 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.001847 3.674 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.005261 3.374 Attempt Newton solution of steady-state problem... success. Problem solved on [25] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 5 6 7 8 9 10 11 12 to resolve T ac3h5ooh but1yne butanoicacid butatriene c2h c2h2 c2h3 c2h3cho c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh-1 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h4 c4h5-2 c4h5oh-13 c4h6 c4h6o23 c4h6oh1-13 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchoh ch3chco ch3cho ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o2 ch3o2h ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5oh ic3h7o2 ic3h7o2h n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh sc3h5cho sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.266e-05 6.367 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0003244 4.75 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.005542 3.573 Attempt Newton solution of steady-state problem... success. Problem solved on [33] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 4 9 10 11 12 13 14 15 16 21 to resolve T ac3h5ooh but1yne butanoicacid butatriene c2h c2h2 c2h3 c2h3cho c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh-1 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h5-2 c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6oh1-13 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchoh ch3chco ch3cho ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5oh ic3h7o2 ic3h7o2h n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh point 21 point 4 sc3h5cho sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 9.492e-06 6.685 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001081 5.188 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.001847 3.771 Attempt Newton solution of steady-state problem... success. Problem solved on [43] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 14 15 16 17 18 19 20 to resolve T ac3h5ooh but1yne butanoicacid butatriene c2h c2h2 c2h2oh c2h3 c2h3cho c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6oh1-13 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2o c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3o c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4o c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchoh ch3chco ch3cho ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5oh ic3h7 ic3h7o2 ic3h7o2h n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.271e-05 5.657 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0003244 4.841 Attempt Newton solution of steady-state problem... success. Problem solved on [50] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 18 19 20 21 22 23 24 25 26 to resolve T ac3h5ooh but1yne butanoicacid butatriene c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.271e-05 5.378 Attempt Newton solution of steady-state problem... success. Problem solved on [59] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 20 21 22 23 24 25 26 27 28 29 30 31 to resolve T ac3h5ooh but1yne butanoicacid butatriene c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-2o2 c4h8ooh2-1o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1e-05 5.227 Attempt Newton solution of steady-state problem... success. Problem solved on [71] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 to resolve T but1yne butanoicacid butatriene c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-2o2 c4h8ooh2-1o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc3h5co sc4h7oho1-m sc4h7oho2-m sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.695e-05 5.018 Attempt Newton solution of steady-state problem... success. Problem solved on [87] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 to resolve T ac3h5ooh but1yne butanoicacid c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9o2 sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.375e-05 4.64 Attempt Newton solution of steady-state problem... success. Problem solved on [106] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 to resolve T butanoicacid c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-3 c4ohket1-4 c4ohket3-1 c4ohket4-2 cc3h4 ch2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9o2 sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [134] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 to resolve c2h2 c2h3 c2h3cho c2h3choch2 c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-3 c4ohket3-1 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3oh ch4 h2c4o h2o2 hcco hccoh hco ho2 ho2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h7 ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2c2h4oh o2ch2cho o2cho pc2h4oh sc2h4oh sc3h5cho sc4h9oh ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [169] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 79 80 81 82 83 84 85 86 87 88 89 91 92 93 to resolve c2h5 c2h5o2 c3h5-a c3h8 c4h10 c4h71-3 c4h7oh-1ooh-3o2 c4h7oh-4ooh-2o2 c4h7oh1-3 c4h7oh1-4 c4h8oh-1o2 c4h8oh-2o2 c4h8oh-3o2 c4h8oh-4o2 ch2cho ch2ocho ch3o2 nc3h7o2 nc4ket13 nc4ket14 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.594e-05 3.518 Attempt Newton solution of steady-state problem... success. Problem solved on [202] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 8.19 cm/s with roaming T = 300 K P = 5066250.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 300 K pressure 5.06625e+06 Pa density 63.1871 kg/m^3 mean mol. weight 31.1098 amu 1 kg 1 kmol ----------- ------------ enthalpy -4.3886e+05 -1.365e+07 J internal energy -5.1904e+05 -1.615e+07 J entropy 5661.8 1.761e+05 J/K Gibbs function -2.1374e+06 -6.649e+07 J heat capacity c_p 1068.2 3.323e+04 J/K heat capacity c_v 800.96 2.492e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.199601 0.205305 -22.3731 n2 0.750499 0.675802 -19.4203 nc4h9oh 0.0499002 0.118893 -152.651 [ +440 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.746e-06 7.268 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.604e-05 5.133 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0009237 4.015 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.005261 3.065 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.008427 3.142 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.01012 2.836 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.004054 2.777 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.005772 2.444 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.02774 2.02 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 to resolve Acethoin T ac3h5ooh but1yne butanoicacid butatriene c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh-1 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h4 c4h5-2 c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6oh1-13 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchoh ch3chco ch3cho ch3choococh3 ch3co3 ch3co3h ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al hydroxybutanal ic3h5oh ic3h7o2 ic3h7o2h ic4h8oh-3o n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh sc3h5cho sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 8.438e-06 6.572 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002162 4.425 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.002463 3.555 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0007398 2.91 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001481 2.906 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 8.897e-05 2.905 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.00152 2.871 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.02597 2.812 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.6657 1.929 Attempt Newton solution of steady-state problem... success. Problem solved on [16] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 3 4 5 6 7 8 12 to resolve T ac3h5ooh but1yne butanoicacid butatriene c2h c2h2 c2h3 c2h3cho c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh-1 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h4 c4h5-2 c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6oh1-13 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchoh ch3chco ch3cho ch3co3 ch3co3h ch3coch2o2 ch3coch3 ch3o2 ch3o2h ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5oh ic3h7o2 ic3h7o2h n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh sc3h5cho sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.531e-05 5.52 Attempt Newton solution of steady-state problem... success. Problem solved on [23] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 5 6 7 8 9 10 11 12 13 to resolve T ac3h5ooh but1yne butanoicacid butatriene c2h c2h2 c2h3 c2h3cho c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh-1 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h2 c4h3-i c4h3-n c4h4 c4h5-2 c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchoh ch3chco ch3cho ch3co3 ch3co3h ch3coch2o2 ch3coch3 ch3o2 ch3o2h ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoch2cho hoch2o2h hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5oh ic3h7o2h n2 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh sc3h5cho u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.688e-05 5.983 Attempt Newton solution of steady-state problem... success. Problem solved on [32] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 4 9 10 11 12 13 14 15 16 17 18 21 to resolve T ac3h5ooh but1yne butanoicacid butatriene c2h c2h2 c2h3 c2h3cho c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh-1 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6-2 c4h612 c4h71-3 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchoh ch3chco ch3cho ch3co3 ch3co3h ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoch2cho hoch2o2h hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5oh ic3h7 ic3h7o2 ic3h7o2h ic4h7 ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh point 4 sc2h4oh sc3h5cho sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.375e-05 5.749 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0005767 4.557 Attempt Newton solution of steady-state problem... success. Problem solved on [44] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 14 15 16 17 18 19 20 21 22 23 24 25 35 36 to resolve T ac3h5ooh but1yne butanoicacid butatriene c2h c2h2 c2h2oh c2h3 c2h3cho c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3o c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2h hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7o2 ic3h7o2h ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.688e-05 5.418 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.695e-05 5.023 Attempt Newton solution of steady-state problem... success. Problem solved on [58] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 17 18 19 20 21 22 23 24 25 26 27 to resolve T ac3h5ooh but1yne butanoicacid butatriene c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-2o2 c4h8ooh2-1o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-3 ic4h7oho2-3 ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oh-mooh-2o2 sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-mo2 sc4h8oh-mo2h sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.531e-05 5.577 Attempt Newton solution of steady-state problem... success. Problem solved on [69] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 21 22 23 24 25 26 27 28 29 30 31 32 33 39 40 to resolve T ac3h5ooh but1yne butanoicacid butatriene c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-2o2 c4h8ooh2-1o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc3h5co sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [84] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 to resolve T ac3h5ooh but1yne butanoicacid c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-2o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc3h4 ch2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [100] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 to resolve T ac3h5ooh but1yne butanoicacid c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc3h4 ch2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9o2 sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [121] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 to resolve c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-3 c4ohket3-1 c4ohket4-2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co h h2 h2c4o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9o2 sc4h9oh ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [151] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 to resolve c2h3 c2h3cho c2h3choch2 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6ooh1-2o2 c3h8 c3ket13 c3ket21 c4h10 c4h4 c4h4o c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3chchcho ch3chchoh ch3chco ch3cho ch3coch2 ch3coch2o2 ch3coch3 ch3o2 ch3o2h ch3oh h2c4o h2o2 hco ho2 ho2cho hocho ic3h5ch2oh ic3h5oh ic3h7 ic3h7o2 ic4h10 ic4h8 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o2c2h4oh o2ch2cho o2cho pc2h4oh sc2h4oh ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [186] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 77 78 79 80 to resolve c2h5o2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [190] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 5.90 cm/s with roaming T = 300 K P = 5066250.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 300 K pressure 5.06625e+06 Pa density 64.6165 kg/m^3 mean mol. weight 31.8136 amu 1 kg 1 kmol ----------- ------------ enthalpy -5.6337e+05 -1.792e+07 J internal energy -6.4177e+05 -2.042e+07 J entropy 5627.3 1.79e+05 J/K Gibbs function -2.2516e+06 -7.163e+07 J heat capacity c_p 1084.3 3.449e+04 J/K heat capacity c_v 822.91 2.618e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.196335 0.197478 -22.3896 n2 0.73822 0.650041 -19.4368 nc4h9oh 0.065445 0.152481 -152.38 [ +440 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.797e-05 4.456 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.602e-05 6.853 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 6.082e-05 5.05 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0003897 4.116 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0003121 3.831 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.003555 3.425 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.04049 2.621 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 to resolve T ac3h5ooh but1yne butanoicacid butatriene c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh-1 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h71-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h8-1 c4h8-2 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co3 ch3co3h ch3coch2o2 ch3coch3 ch3o2 ch3o2h ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoch2cho hoch2o2h hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6co ic3h7o2h ic4h7 ic4h8 n2 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o2 o2c2h4oh o2ch2cho o2cho oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.375e-05 6.153 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.000865 3.926 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.02217 2.713 Attempt Newton solution of steady-state problem... success. Problem solved on [16] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 3 4 5 6 7 8 9 to resolve T ac3h5ooh but1yne butanoicacid butatriene c2h2 c2h3 c2h3cho c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6oh-1 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h71-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-4 c4h7oh2-1 c4h7oho1-3 c4h7oho1-4 c4h8-1 c4h8-2 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co3 ch3co3h ch3coch2o2 ch3coch3 ch3o2 ch3o2h ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoch2cho hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6co ic3h7 ic3h7o2h ic4h7 ic4h8 n2 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.688e-05 6.585 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001922 4.589 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.004926 3.323 Attempt Newton solution of steady-state problem... success. Problem solved on [23] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 6 7 8 9 10 11 12 13 14 15 16 17 to resolve T ac3h5ooh but1yne butanoicacid butatriene c2h c2h2 c2h3 c2h3cho c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6oh-1 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oho1-2 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co3 ch3co3h ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoch2cho hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6co ic3h7 ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.25e-05 6.396 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002563 4.705 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.002919 3.505 Attempt Newton solution of steady-state problem... success. Problem solved on [35] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 9 10 11 12 13 14 15 16 20 28 30 31 to resolve T ac3h5ooh but1yne butanoicacid butatriene c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6oh c3h6oh-1 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco ho2 ho2cho hoch2cho hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.063e-05 5.181 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.594e-05 5.201 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0005767 4.339 Attempt Newton solution of steady-state problem... success. Problem solved on [47] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 11 12 13 14 15 16 17 18 19 20 21 22 42 44 to resolve T but1yne butanoicacid butatriene c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-2o2 c4h8ooh2-1o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco ho2 ho2cho hoc3h6o2 hoch2cho hoch2o2h hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-m sc4h7oho2-3 sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.136e-05 5.67 Attempt Newton solution of steady-state problem... success. Problem solved on [61] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 59 to resolve T but1yne butanoicacid butatriene c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-2o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc3h4 cc4h8o ch2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh point 59 sc2h4oh sc3h5cho sc3h5co sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.594e-05 4.833 Attempt Newton solution of steady-state problem... success. Problem solved on [77] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 20 21 22 23 24 25 26 27 28 29 30 31 32 to resolve T ac3h5ooh but1yne butanoicacid butatriene c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-2o2 c4h8ooh1-3o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001709 4.412 Attempt Newton solution of steady-state problem... success. Problem solved on [90] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 to resolve T ac3h5ooh but1yne butanoicacid c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-2o2 c4h8ooh1-3o2 c4h8ooh2-1o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [107] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 to resolve T ac3h5ooh butanoicacid c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co h h2 h2c4o h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho2-3 sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [131] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 to resolve ac3h5ooh c2h3 c2h3cho c2h3choch2 c2h3co c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h3-i c4h4 c4h4o c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-3 c4ohket3-1 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3coch2 ch3coch2o2 ch3coch3 ch3o2 ch3o2h ch3och3 ch3ocho ch3oh h2c4o h2o2 hcco hco ho2 ho2cho hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h7 ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9oh ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [160] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 72 73 74 75 76 77 78 79 80 81 82 83 to resolve c2h5 c2h5o2 c3ket13 c4h10 c4h71-3 c4h7oh-2ooh-3o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-3 c4h8oh-1o2 c4h8oh-3o2 c4h8oh-4o2 ch2cho ch3coch2o2 ch3o2 ic4h10 nc4ket13 nc4ket14 o2c2h4oh ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [196] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 3.58 cm/s with roaming T = 600 K P = 5066250.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 600 K pressure 5.06625e+06 Pa density 30.0904 kg/m^3 mean mol. weight 29.6297 amu 1 kg 1 kmol ----------- ------------ enthalpy 1.6441e+05 4.871e+06 J internal energy -3959.3 -1.173e+05 J entropy 6474.8 1.918e+05 J/K Gibbs function -3.7205e+06 -1.102e+08 J heat capacity c_p 1120.3 3.319e+04 J/K heat capacity c_v 839.64 2.488e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.206469 0.222978 -23.0487 n2 0.776325 0.733979 -20.0776 nc4h9oh 0.0172058 0.0430427 -101.811 [ +440 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.005e-06 4.42 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.041e-05 6.36 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001732 3.71 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.002959 3.389 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 to resolve Acethoin T ac3h5ooh but1yne butanoicacid c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h4 c4h4o c4h5-2 c4h5oh-13 c4h6 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc4h8o ch2ch2cho ch2cho ch2co ch2o ch2ocho ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3choococh3 ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2o h2o2 hcco hccoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al hydroxybutanal ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7oh ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.063e-05 6.013 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.000865 4.22 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.02217 2.099 Attempt Newton solution of steady-state problem... success. Problem solved on [16] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 3 4 5 6 7 8 9 to resolve Acethoin T ac3h5ooh but1yne butanoicacid c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh-1 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h4 c4h4o c4h5-2 c4h5oh-13 c4h6 c4h6-2 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc4h8o ch2ch2cho ch2cho ch2co ch2o ch2ocho ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3choococh3 ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al hydroxybutanal ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h7cho ic3h7o2 ic3h7o2h ic4h7oh ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh sc3h5cho sc4h7oho1-2 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.063e-05 5.881 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.000865 4.122 Attempt Newton solution of steady-state problem... success. Problem solved on [23] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 6 7 8 9 10 11 12 13 to resolve T ac3h5ooh but1yne butanoicacid c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh-1 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h4 c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6-2 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch3 ch3chchoh ch3chco ch3cho ch3choococh3 ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al hydroxybutanal ic3h5ch2oh ic3h5oh ic3h7cho ic3h7o2 ic3h7o2h ic4h8 ic4h8o n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh sc3h5cho sc4h7oho1-2 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.594e-05 5.422 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.001297 3.627 Attempt Newton solution of steady-state problem... success. Problem solved on [31] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 9 10 11 12 13 14 15 to resolve T ac3h5ooh but1yne butanoicacid c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o2 ch3o2h ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh sc3h5cho sc4h7oho2-m sc4h7oho3-m u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001709 4.636 Attempt Newton solution of steady-state problem... success. Problem solved on [38] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 4 12 13 14 15 16 17 18 19 20 to resolve T ac3h5ooh but1yne butanoicacid c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-3 c4ohket1-4 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoch2cho hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-m u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002563 4.6 Attempt Newton solution of steady-state problem... success. Problem solved on [48] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 15 16 17 18 19 20 21 22 23 24 25 to resolve T ac3h5ooh but1yne butanoicacid c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-3 c4ohket1-4 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 c4ohket4-3 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0003844 4.456 Attempt Newton solution of steady-state problem... success. Problem solved on [59] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 to resolve T ac3h5ooh butanoicacid c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 c4ohket3-1 c4ohket4-1 c4ohket4-2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoch2cho hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-m sc4h7oho2-m sc4h7oho3-m sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [75] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 to resolve T ac3h5ooh butanoicacid c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5oh c3h6 c3h6cho-1 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h4 c4h4o c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 c4ohket3-1 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoch2cho hocho hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h7 ic3h7o2 ic4h10 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [99] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 to resolve c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h4 c4h4o c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 ch2cho ch2co ch2o ch2ocho ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3coch2 ch3coch2o2 ch3coch3 ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co h2 h2c4o h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h7 ic3h7o2 ic4h10 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc3h5cho ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [134] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 27 28 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 to resolve c2h3 c2h3cho c2h3choch2 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5coch3 c2h5o2 c2h5oh c2h6 c3h4-a c3h4-p c3h5-a c3h5oh c3h6 c3h6o1-2 c3h8 c4h10 c4h4 c4h4o c4h5-2 c4h5-i c4h6 c4h6o23 c4h6o25 c4h71-3 c4h7oh1-1 c4h7oh1-2 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1o2 c4h8oh-4o2 ch2cho ch2co ch2o ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3coch2o2 ch3coch3 ch3o2 ch3oh ch4 h2o2 ho2 hocho ic3h5oh ic4h10 nc3h7cho nc4h9oh nc4ket13 o2cho sc3h5cho ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [165] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 68 69 70 71 76 77 78 to resolve c2h5 c2h5o2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [172] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 7.24 cm/s with roaming T = 600 K P = 5066250.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 600 K pressure 5.06625e+06 Pa density 30.5521 kg/m^3 mean mol. weight 30.0843 amu 1 kg 1 kmol ----------- ------------ enthalpy 82396 2.479e+06 J internal energy -83427 -2.51e+06 J entropy 6468.8 1.946e+05 J/K Gibbs function -3.7989e+06 -1.143e+08 J heat capacity c_p 1155.4 3.476e+04 J/K heat capacity c_v 879 2.644e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.20436 0.217365 -23.059 n2 0.768392 0.715501 -20.0879 nc4h9oh 0.027248 0.0671345 -101.351 [ +440 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.503e-07 5.862 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.345e-07 8.195 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.059e-06 6.385 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.000104 4.852 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.003999 3.736 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 to resolve Acetaldol Acethoin T but1yne butanoicacid butatriene c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh2-1o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h4 c4h4o c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 c4ohket1-4 c4ohket3-1 c4ohket4-1 cc4h8o ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3choococh3 ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al hydroxybutanal ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7oh ic4h7oho1-2 ic4h7oho1-3 ic4h7oho2-3 ic4h7oho3-3 ic4h8 ic4h8o ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc3h5cho sc3h5co sc4h7oh-1ooh-2o2 sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.055e-06 7.701 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.703e-05 5.422 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0004618 4.593 Attempt Newton solution of steady-state problem... success. Problem solved on [16] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 3 4 5 6 7 8 12 to resolve Acethoin T but1yne butanoicacid butatriene c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh2-1o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h4 c4h4o c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-3 c4ohket1-4 c4ohket3-1 c4ohket4-1 cc4h8o ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3choococh3 ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al hydroxybutanal ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7oh ic4h7oho1-2 ic4h7oho1-3 ic4h7oho2-3 ic4h7oho3-3 ic4h8 ic4h8o ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc3h5cho sc3h5co sc4h7oh-1ooh-2o2 sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.055e-06 7.807 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.703e-05 5.512 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0004618 4.527 Attempt Newton solution of steady-state problem... success. Problem solved on [23] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 6 7 8 9 10 11 15 to resolve Acethoin T but1yne butanoicacid butatriene c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h4 c4h4o c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-3 c4ohket1-4 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc4h8o ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3choococh3 ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al hydroxybutanal ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7oh ic4h7oho1-2 ic4h7oho1-3 ic4h7oho2-3 ic4h7oho3-3 ic4h8 ic4h8o ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.055e-06 7.794 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.703e-05 5.626 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0004618 4.265 Attempt Newton solution of steady-state problem... success. Problem solved on [30] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 9 10 11 12 13 14 to resolve Acethoin T but1yne butanoicacid butatriene c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc4h8o ch2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3choococh3 ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al hydroxybutanal ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7oh ic4h7oho1-3 ic4h7oho2-3 ic4h7oho3-3 ic4h8 ic4h8o ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.582e-06 7.56 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.055e-05 5.686 Attempt Newton solution of steady-state problem... success. Problem solved on [36] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 12 13 14 15 16 17 to resolve T but1yne butanoicacid butatriene c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc3h4 cc4h8o ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.109e-06 6.969 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.406e-05 5.423 Attempt Newton solution of steady-state problem... success. Problem solved on [42] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 15 16 17 18 19 20 to resolve T ac3h5ooh but1yne butanoicacid butatriene c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5oh ic3h6oh ic3h7 ic3h7o2 ic3h7o2h ic4h10 ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.136e-05 5.855 Attempt Newton solution of steady-state problem... success. Problem solved on [48] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 18 19 20 21 22 23 24 25 to resolve T but1yne butanoicacid butatriene c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho2-m sc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001709 4.44 Attempt Newton solution of steady-state problem... success. Problem solved on [56] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 20 21 22 23 24 25 26 27 28 29 30 to resolve T ac3h5ooh but1yne butanoicacid butatriene c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-m sc4h7oho2-m sc4h8oh-mo2 sc4h9o2 sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [67] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 to resolve T ac3h5ooh but1yne butanoicacid c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket3-1 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9o2 sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [82] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 to resolve T but1yne c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 c4ohket3-1 cc3h4 ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [103] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 to resolve c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6oh c3h6oh-2 c3h8 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 cc3h4 ch2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3oh ch4 co h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco ho2 ho2cho hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h7 ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9oh ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [135] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 to resolve c2h c2h2 c2h3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h71-3 c4h71-4 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h8-1 c4h8-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 ch2cho ch2co ch2o ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3coch2o2 ch3coch3 ch3o2 ch3o2h ch3oh ch4 h2c4o hcco hccoh ho2 hocho ic3h5oh ic3h7 ic4h10 nc3h7cho nc4h9oh nc4ket13 o2c2h4oh o2cho pc2h4oh sc2h4oh ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [174] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 30.58 cm/s with roaming T = 600 K P = 5066250.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 600 K pressure 5.06625e+06 Pa density 30.8547 kg/m^3 mean mol. weight 30.3823 amu 1 kg 1 kmol ----------- ------------ enthalpy 29978 9.108e+05 J internal energy -1.3422e+05 -4.078e+06 J entropy 6464.4 1.964e+05 J/K Gibbs function -3.8487e+06 -1.169e+08 J heat capacity c_p 1177.8 3.578e+04 J/K heat capacity c_v 904.16 2.747e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.202977 0.213777 -23.0658 n2 0.763194 0.70369 -20.0947 nc4h9oh 0.0338295 0.0825329 -101.135 [ +440 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.669e-07 6.394 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.168e-07 8.512 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.405e-06 7.046 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 6.165e-05 5.375 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 to resolve Acethoin T but1yne butanoicacid butatriene c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh2-1o2 c3h8 c3ket21 c4h10 c4h2 c4h3-i c4h4 c4h4o c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 c4ohket1-4 c4ohket3-1 cc4h8o ch ch2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3choococh3 ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al hydroxybutanal ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7oh ic4h7oho1-2 ic4h7oho1-3 ic4h7oho2-3 ic4h7oho3-3 ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.955e-07 8.297 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.014e-05 5.84 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001732 5.071 Attempt Newton solution of steady-state problem... success. Problem solved on [16] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 3 4 5 6 7 8 9 10 12 to resolve Acethoin T but1yne butanoicacid butatriene c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh2-1o2 c3h8 c3ket21 c4h10 c4h2 c4h3-i c4h4 c4h4o c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-3 c4ohket3-1 cc4h8o ch ch2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3choococh3 ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al hydroxybutanal ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7oh ic4h7oho1-2 ic4h7oho1-3 ic4h7oho2-3 ic4h7oho3-3 ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.955e-07 8.301 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.014e-05 5.881 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001732 5.041 Attempt Newton solution of steady-state problem... success. Problem solved on [25] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 6 7 8 9 10 11 13 14 to resolve Acethoin T but1yne butanoicacid butatriene c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h4 c4h4o c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-3 c4ohket1-4 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc4h8o ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3choococh3 ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al hydroxybutanal ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7oh ic4h7oho1-2 ic4h7oho1-3 ic4h7oho2-3 ic4h7oho3-3 ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.516e-07 8.191 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 9.01e-06 6.016 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001539 5.042 Attempt Newton solution of steady-state problem... success. Problem solved on [33] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 9 10 11 12 13 14 to resolve Acethoin T but1yne butanoicacid butatriene c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc3h4 cc4h8o ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3choococh3 ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al hydroxybutanal ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7oh ic4h7oho1-2 ic4h7oho1-3 ic4h7oho2-3 ic4h7oho3-3 ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.91e-07 7.991 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.027e-05 5.983 Attempt Newton solution of steady-state problem... success. Problem solved on [39] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 12 13 14 15 16 17 to resolve T but1yne butanoicacid butatriene c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-2o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc3h4 cc4h8o ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al hydroxybutanal ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7oh ic4h7oho1-3 ic4h7oho2-3 ic4h7oho3-3 ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho ocho oh pc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.91e-07 7.856 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.027e-05 6.013 Attempt Newton solution of steady-state problem... success. Problem solved on [45] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 15 16 17 18 19 20 to resolve T but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc3h4 cc4h8o ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7oh ic4h7oho1-3 ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho ocho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.56e-06 7.227 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.055e-05 5.168 Attempt Newton solution of steady-state problem... success. Problem solved on [51] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 18 19 20 21 22 23 24 to resolve T ac3h5ooh but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1 c3h6ooh2-1o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7oh ic4h8 ic4h8o ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.271e-05 5.091 Attempt Newton solution of steady-state problem... success. Problem solved on [58] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 20 21 22 23 24 25 26 27 28 29 to resolve T ac3h5ooh but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h8oh-mo2 sc4h9o2 sc4h9oh tc3h6oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [68] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 23 24 25 26 27 28 29 30 31 32 33 34 35 to resolve T ac3h5ooh but1yne butanoicacid butatriene c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-4 c4ohket3-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9o2 sc4h9oh tc3h6oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [81] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 to resolve T but1yne butanoicacid butatriene c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket3-1 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9o2 sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [99] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 to resolve T but1yne c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6oh c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 c4ohket3-1 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [127] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 to resolve c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6oh c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 ch2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3oh ch4 h2c4o h2cc h2o2 hcco hccoh hco ho2 hocho ic3h5ch2oh ic3h5oh ic3h7 ic3h7o2 ic4h10 ic4h7oh ic4h8 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9oh ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [167] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 50 51 52 53 54 55 56 57 58 62 63 64 77 78 79 80 81 82 83 to resolve c2h5 c2h5o2 c4h71-3 c4h7oh1-3 c4h8oh-2o2 c4h8oh-3o2 c4h8oh-4o2 ch3o2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [186] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 40.35 cm/s with roaming T = 600 K P = 5066250.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 600 K pressure 5.06625e+06 Pa density 31.0045 kg/m^3 mean mol. weight 30.5297 amu 1 kg 1 kmol ----------- ------------ enthalpy 4412 1.347e+05 J internal energy -1.5899e+05 -4.854e+06 J entropy 6462.1 1.973e+05 J/K Gibbs function -3.8728e+06 -1.182e+08 J heat capacity c_p 1188.8 3.629e+04 J/K heat capacity c_v 916.43 2.798e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.202293 0.212027 -23.0692 n2 0.76062 0.69793 -20.098 nc4h9oh 0.037087 0.0900431 -101.043 [ +440 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.503e-07 6.763 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.376e-07 8.522 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.706e-06 6.499 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 6.935e-05 5.265 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 to resolve Acethoin T but1yne butanoicacid butatriene c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh2-1o2 c3h8 c3ket21 c4h10 c4h2 c4h3-i c4h4 c4h4o c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 c4ohket1-4 c4ohket3-1 cc4h8o ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3choococh3 ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al hydroxybutanal ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7oh ic4h7oho1-2 ic4h7oho1-3 ic4h7oho2-3 ic4h7oho3-3 ic4h8 ic4h8o ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.91e-07 7.958 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.027e-05 5.772 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0003464 4.817 Attempt Newton solution of steady-state problem... success. Problem solved on [16] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 3 4 5 6 7 8 9 10 12 to resolve Acethoin T but1yne butanoicacid butatriene c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh2-1o2 c3h8 c3ket21 c4h10 c4h2 c4h3-i c4h4 c4h4o c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-3 c4ohket3-1 cc3h4 cc4h8o ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3choococh3 ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al hydroxybutanal ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7oh ic4h7oho1-2 ic4h7oho1-3 ic4h7oho2-3 ic4h7oho3-3 ic4h8 ic4h8o ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.91e-07 7.957 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.027e-05 5.799 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0003464 4.718 Attempt Newton solution of steady-state problem... success. Problem solved on [25] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 6 7 8 9 10 11 12 13 14 to resolve Acethoin T but1yne butanoicacid butatriene c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h4 c4h4o c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-3 c4ohket1-4 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc3h4 cc4h8o ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3choococh3 ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al hydroxybutanal ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7oh ic4h7oho1-2 ic4h7oho1-3 ic4h7oho2-3 ic4h7oho3-3 ic4h8 ic4h8o ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.933e-07 8.158 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.52e-05 5.948 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002598 4.759 Attempt Newton solution of steady-state problem... success. Problem solved on [34] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 9 10 11 12 13 14 to resolve Acethoin T but1yne butanoicacid butatriene c c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc3h4 cc4h8o ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3choococh3 ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al hydroxybutanal ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7oh ic4h7oho1-2 ic4h7oho1-3 ic4h7oho2-3 ic4h7oho3-3 ic4h8 ic4h8o ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho ocho oh pc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.273e-07 7.959 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.352e-05 6.099 Attempt Newton solution of steady-state problem... success. Problem solved on [40] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 12 13 14 15 16 17 to resolve T but1yne butanoicacid butatriene c c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-2o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc3h4 cc4h8o ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al hydroxybutanal ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7oh ic4h7oho1-3 ic4h7oho2-3 ic4h7oho3-3 ic4h8 ic4h8o ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho ocho oh pc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.91e-07 7.84 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.352e-05 6.056 Attempt Newton solution of steady-state problem... success. Problem solved on [46] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 15 16 17 18 19 20 to resolve T but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc3h4 cc4h8o ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7oh ic4h7oho1-3 ic4h8 ic4h8o ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho ocho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.56e-06 7.119 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.703e-05 5.584 Attempt Newton solution of steady-state problem... success. Problem solved on [52] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 18 19 20 21 22 23 24 to resolve T ac3h5ooh but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1 c3h6ooh2-1o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho ocho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.271e-05 4.947 Attempt Newton solution of steady-state problem... success. Problem solved on [59] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 20 21 22 23 24 25 26 27 28 29 to resolve T ac3h5ooh but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h8oh-mo2 sc4h9o2 sc4h9oh tc3h6oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [69] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 23 24 25 26 27 28 29 30 31 32 33 34 35 36 to resolve T ac3h5ooh but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9o2 sc4h9oh tc3h6oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [83] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 to resolve T but1yne butanoicacid butatriene c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket3-1 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9o2 sc4h9oh tc3h6oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [103] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 to resolve T but1yne c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6oh c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 c4ohket3-1 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9o2 sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [131] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 to resolve c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6oh c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3oh ch4 h2cc h2o2 hcco hccoh hco ho2 hocho ic3h5ch2oh ic3h5oh ic3h7 ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o2c2h4oh o2cho pc2h4oh sc2h4oh sc3h5cho sc4h9oh ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [168] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 77 78 79 80 81 82 83 to resolve c2h5 c2h5o2 c4h71-3 c4h7oh1-3 c4h7oh1-4 c4h8oh-1o2 c4h8oh-2o2 c4h8oh-3o2 c4h8oh-4o2 ch3o2 o2c2h4oh ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [190] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 106 107 to resolve c4h71-4 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [192] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 41.12 cm/s with roaming T = 600 K P = 5066250.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 600 K pressure 5.06625e+06 Pa density 31.1532 kg/m^3 mean mol. weight 30.6762 amu 1 kg 1 kmol ----------- ------------ enthalpy -20738 -6.362e+05 J internal energy -1.8336e+05 -5.625e+06 J entropy 6459.8 1.982e+05 J/K Gibbs function -3.8966e+06 -1.195e+08 J heat capacity c_p 1199.5 3.68e+04 J/K heat capacity c_v 928.5 2.848e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.201613 0.210305 -23.0725 n2 0.758065 0.692263 -20.1014 nc4h9oh 0.0403226 0.0974313 -100.959 [ +440 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 6.674e-07 7.415 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.631e-07 8.035 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.443e-05 4.732 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0003699 4.645 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 to resolve Acetaldol Acethoin T but1yne butanoicacid butatriene c c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh2-1o2 c3h8 c3ket21 c4h10 c4h2 c4h3-i c4h4 c4h4o c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 c4ohket1-4 c4ohket3-1 cc3h4 cc4h8o ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3choococh3 ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al hydroxybutanal ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7oh ic4h7oho1-2 ic4h7oho1-3 ic4h7oho2-3 ic4h7oho3-3 ic4h8 ic4h8o ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.109e-06 6.549 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.406e-05 5.512 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.001386 3.793 Attempt Newton solution of steady-state problem... success. Problem solved on [16] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 3 4 5 6 7 8 9 12 to resolve Acethoin T but1yne butanoicacid butatriene c c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh2-1o2 c3h8 c3ket21 c4h10 c4h2 c4h3-i c4h4 c4h4o c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-3 c4ohket1-4 c4ohket3-1 cc3h4 cc4h8o ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3choococh3 ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al hydroxybutanal ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7oh ic4h7oho1-2 ic4h7oho1-3 ic4h7oho2-3 ic4h7oho3-3 ic4h8 ic4h8o ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.109e-06 6.539 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.406e-05 5.519 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.001386 3.652 Attempt Newton solution of steady-state problem... success. Problem solved on [24] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 6 7 8 9 10 11 12 13 17 to resolve Acethoin T but1yne butanoicacid butatriene c c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h4 c4h4o c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-3 c4ohket1-4 c4ohket3-1 c4ohket4-1 cc3h4 cc4h8o ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3choococh3 ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al hydroxybutanal ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7oh ic4h7oho1-2 ic4h7oho1-3 ic4h7oho2-3 ic4h7oho3-3 ic4h8 ic4h8o ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho ocho oh pc2h4oh pc4h9o2 sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.109e-06 6.54 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.406e-05 5.581 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.001386 3.305 Attempt Newton solution of steady-state problem... success. Problem solved on [33] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 9 10 11 12 13 14 15 to resolve Acethoin T but1yne butanoicacid butatriene c c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc3h4 cc4h8o ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3choococh3 ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al hydroxybutanal ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7oh ic4h7oho1-2 ic4h7oho1-3 ic4h7oho2-3 ic4h7oho3-3 ic4h8 ic4h8o ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho ocho oh pc2h4oh pc4h9o2 sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.582e-06 7.177 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.055e-05 5.766 Attempt Newton solution of steady-state problem... success. Problem solved on [40] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 12 13 14 15 16 17 to resolve T but1yne butanoicacid butatriene c c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-2o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc3h4 cc4h8o ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al hydroxybutanal ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7oh ic4h7oho1-3 ic4h7oho3-3 ic4h8 ic4h8o ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho ocho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.164e-06 6.665 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 8.109e-05 5.219 Attempt Newton solution of steady-state problem... success. Problem solved on [46] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 14 15 16 17 18 19 20 to resolve T ac3h5ooh but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc3h4 cc4h8o ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7oh ic4h8 ic4h8o ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho ocho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.119e-06 6.831 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 8.109e-05 5.158 Attempt Newton solution of steady-state problem... success. Problem solved on [53] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 18 19 20 21 22 23 24 25 to resolve T ac3h5ooh but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1 c3h6ooh2-1o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h8 ic4h8o ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.271e-05 5.06 Attempt Newton solution of steady-state problem... success. Problem solved on [61] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 22 23 24 25 26 27 28 29 30 31 to resolve T but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc3h5co sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh tc3h6oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [71] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 25 26 27 28 29 30 31 32 33 34 35 36 37 38 to resolve T ac3h5ooh but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h8oh-mo2 sc4h9o2 sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [85] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 to resolve T but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket3-1 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9o2 sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [105] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 to resolve T but1yne c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6oh c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 c4ohket3-1 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [134] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 to resolve c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6oh c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 ch2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3oh ch4 h2cc h2o2 hcco hccoh hco ho2 hocho ic3h5ch2oh ic3h5oh ic3h7 ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o2c2h4oh o2cho pc2h4oh sc2h4oh sc3h5cho sc4h9oh ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [174] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 53 54 55 57 58 59 60 61 65 66 67 84 85 86 87 to resolve c2h5o2 c4h71-3 c4h7oh1-3 c4h8oh-3o2 c4h8oh-4o2 ch3o2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [189] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 38.95 cm/s with roaming T = 600 K P = 5066250.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 600 K pressure 5.06625e+06 Pa density 31.301 kg/m^3 mean mol. weight 30.8217 amu 1 kg 1 kmol ----------- ------------ enthalpy -45484 -1.402e+06 J internal energy -2.0734e+05 -6.391e+06 J entropy 6457.4 1.99e+05 J/K Gibbs function -3.9199e+06 -1.208e+08 J heat capacity c_p 1210.1 3.73e+04 J/K heat capacity c_v 940.38 2.898e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.200938 0.208612 -23.0759 n2 0.755526 0.686688 -20.1048 nc4h9oh 0.0435365 0.1047 -100.882 [ +440 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.91e-07 8.359 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.505e-06 5.76 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001155 4.928 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 to resolve Acetaldol Acethoin T ac3h5ooh but1yne butanoicacid butatriene c c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h4 c4h4o c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket3-1 cc3h4 cc4h8o ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3choococh3 ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al hydroxybutanal ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7oh ic4h7oho1-2 ic4h7oho1-3 ic4h7oho2-3 ic4h7oho3-3 ic4h8 ic4h8o ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc3h5cho sc3h5co sc4h7oh-1ooh-2o2 sc4h7oh-2ooh-3o2 sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.164e-06 5.815 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 8.109e-05 5.394 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.002078 3.319 Attempt Newton solution of steady-state problem... success. Problem solved on [16] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 3 4 5 6 7 8 9 12 to resolve Acethoin T ac3h5ooh but1yne butanoicacid butatriene c c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh2-1o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h4 c4h4o c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket3-1 cc3h4 cc4h8o ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3choococh3 ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al hydroxybutanal ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7oh ic4h7oho1-2 ic4h7oho1-3 ic4h7oho2-3 ic4h7oho3-3 ic4h8 ic4h8o ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc3h5cho sc3h5co sc4h7oh-1ooh-2o2 sc4h7oh-2ooh-3o2 sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.164e-06 5.865 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 8.109e-05 5.413 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.002078 3.218 Attempt Newton solution of steady-state problem... success. Problem solved on [24] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 6 7 8 9 10 11 12 13 to resolve Acethoin T ac3h5ooh but1yne butanoicacid butatriene c c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-4 c4ohket3-1 c4ohket4-1 cc3h4 cc4h8o ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3choococh3 ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al hydroxybutanal ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7oh ic4h7oho1-2 ic4h7oho1-3 ic4h7oho2-3 ic4h7oho3-3 ic4h8 ic4h8o ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc3h5cho sc3h5co sc4h7oh-1ooh-2o2 sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.164e-06 6.204 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 8.109e-05 5.473 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.002078 3.186 Attempt Newton solution of steady-state problem... success. Problem solved on [32] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 9 10 11 12 13 14 15 25 to resolve Acethoin T ac3h5ooh but1yne butanoicacid butatriene c c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc3h4 cc4h8o ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3choococh3 ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al hydroxybutanal ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7oh ic4h7oho1-2 ic4h7oho1-3 ic4h7oho2-3 ic4h7oho3-3 ic4h8 ic4h8o ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho ocho oh pc2h4oh pc4h9o2 sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.109e-06 6.65 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.406e-05 5.609 Attempt Newton solution of steady-state problem... success. Problem solved on [40] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 12 13 14 15 16 17 to resolve T but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc3h4 cc4h8o ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al hydroxybutanal ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7oh ic4h7oho1-3 ic4h7oho3-3 ic4h8 ic4h8o ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho ocho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.109e-06 7.075 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.604e-05 5.481 Attempt Newton solution of steady-state problem... success. Problem solved on [46] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 14 15 16 17 18 19 20 to resolve T ac3h5ooh but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5oh ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h8 ic4h8o ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho ocho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.424e-05 6.278 Attempt Newton solution of steady-state problem... success. Problem solved on [53] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 18 19 20 21 22 23 24 25 26 to resolve T ac3h5ooh but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho ocho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc3h5co sc4h7oho2-m sc4h7oho3-m sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 8.543e-05 4.667 Attempt Newton solution of steady-state problem... success. Problem solved on [62] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 21 22 23 24 25 26 27 28 29 30 31 32 to resolve T ac3h5ooh but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-2o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc3h5co sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [74] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 to resolve T ac3h5ooh but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho2-3 sc4h8oh-mo2 sc4h9o2 sc4h9oh tc3h6oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [89] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 to resolve T but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket3-1 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9o2 sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [110] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 to resolve but1yne c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6oh c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 c4ohket3-1 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3oh ch4 co h h2 h2c4o h2cc h2o2 hcco hccoh hco hcoh ho2 ho2cho hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9oh ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [142] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 to resolve c2h2 c2h3 c2h3cho c2h3choch2 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6oh c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oho1-3 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3chchcho ch3chchoh ch3chco ch3cho ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3oh h2o2 hcco hccoh hco ho2 hocho ic3h5ch2oh ic3h5oh ic3h7 ic3h7o2 ic4h10 ic4h7oh ic4h8 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o2c2h4oh o2cho pc2h4oh sc2h4oh sc4h9oh ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [182] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 90 91 to resolve c4h7oh1-3 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [184] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 34.75 cm/s with roaming T = 600 K P = 5066250.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 600 K pressure 5.06625e+06 Pa density 31.5936 kg/m^3 mean mol. weight 31.1098 amu 1 kg 1 kmol ----------- ------------ enthalpy -93798 -2.918e+06 J internal energy -2.5415e+05 -7.907e+06 J entropy 6452.6 2.007e+05 J/K Gibbs function -3.9653e+06 -1.234e+08 J heat capacity c_p 1230.8 3.829e+04 J/K heat capacity c_v 963.57 2.998e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.199601 0.205305 -23.0826 n2 0.750499 0.675802 -20.1114 nc4h9oh 0.0499002 0.118893 -100.746 [ +440 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.406e-06 7.452 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.604e-05 4.728 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0006158 4.298 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 to resolve Acetaldol Acethoin C(OH)C(C)CHO T ac3h5ooh but1yne butanoicacid butatriene c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc3h4 cc4h8o ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3choococh3 ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 formicanhydride h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al hydroxybutanal ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7oh ic4h7oho1-2 ic4h7oho1-3 ic4h7oho2-3 ic4h7oho3-3 ic4h7ooh ic4h8 ic4h8o ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket23 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc3h5cho sc3h5co sc4h7oh-1ooh-2o2 sc4h7oh-2ooh-3o2 sc4h7oh-mooh-2o2 sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.164e-06 6.839 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 8.109e-05 5.31 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.001386 3.444 Attempt Newton solution of steady-state problem... success. Problem solved on [16] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 3 4 5 6 7 8 9 to resolve Acetaldol Acethoin T ac3h5ooh but1yne butanoicacid butatriene c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc3h4 cc4h8o ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3choococh3 ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al hydroxybutanal ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7oh ic4h7oho1-2 ic4h7oho1-3 ic4h7oho2-3 ic4h7oho3-3 ic4h7ooh ic4h8 ic4h8o ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket23 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc3h5cho sc3h5co sc4h7oh-1ooh-2o2 sc4h7oh-2ooh-3o2 sc4h7oh-mooh-2o2 sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.164e-06 6.856 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 8.109e-05 5.309 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.002078 3.216 Attempt Newton solution of steady-state problem... success. Problem solved on [23] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 6 7 8 9 10 11 12 13 to resolve Acetaldol Acethoin T ac3h5ooh but1yne butanoicacid butatriene c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-4 c4ohket3-1 c4ohket4-1 cc3h4 cc4h8o ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3choococh3 ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al hydroxybutanal ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7oh ic4h7oho1-2 ic4h7oho1-3 ic4h7oho2-3 ic4h7oho3-3 ic4h8 ic4h8o ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket23 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc3h5cho sc3h5co sc4h7oh-1ooh-2o2 sc4h7oh-2ooh-3o2 sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.109e-06 7.011 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.406e-05 5.425 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.001386 3.483 Attempt Newton solution of steady-state problem... success. Problem solved on [31] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 9 10 11 12 13 14 15 27 to resolve Acethoin T ac3h5ooh but1yne butanoicacid butatriene c c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc3h4 cc4h8o ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3choococh3 ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al hydroxybutanal ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7oh ic4h7oho1-3 ic4h7oho2-3 ic4h7oho3-3 ic4h8 ic4h8o ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc3h5cho sc3h5co sc4h7oh-1ooh-2o2 sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 9.492e-06 6.161 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001622 4.712 Attempt Newton solution of steady-state problem... success. Problem solved on [39] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 12 13 14 15 16 17 18 19 to resolve T ac3h5ooh but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc3h4 cc4h8o ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 6.328e-06 6.709 Attempt Newton solution of steady-state problem... success. Problem solved on [47] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 15 16 17 18 19 20 21 to resolve T ac3h5ooh but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6co ic3h7 ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho2-m sc4h7oho3-m sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001709 4.618 Attempt Newton solution of steady-state problem... success. Problem solved on [54] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 17 18 19 20 21 22 23 24 25 29 to resolve T ac3h5ooh but1yne butanoicacid butatriene c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc3h5co sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001709 4.231 Attempt Newton solution of steady-state problem... success. Problem solved on [64] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 20 21 22 23 24 25 26 27 28 29 30 31 to resolve T ac3h5ooh but1yne butanoicacid butatriene c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-2o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc3h5co sc4h7oho1-m sc4h7oho2-m sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh tc3h6oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [76] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 to resolve T ac3h5ooh but1yne butanoicacid butatriene c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho2-3 sc4h9o2 sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [93] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 to resolve T but1yne c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 c4ohket3-1 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9o2 sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [118] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 to resolve c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6oh c3h6oh-2 c3h6ooh1-2o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 cc3h4 ch2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3oh ch4 h h2c4o h2cc h2o2 hcco hccoh hco ho2 ho2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9oh ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [155] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 to resolve c2h3oh c2h5 c2h5coch3 c2h5o2 c2h5oh c3h4-a c3h5-a c3h5oh c3h6 c3h6o1-2 c3h8 c4h10 c4h4 c4h5-2 c4h6 c4h612 c4h6o23 c4h71-3 c4h71-4 c4h7oh-1ooh-3o2 c4h7oh-4ooh-2o2 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h8-1 c4h8-2 c4h8oh-1o2 c4h8oh-2o2 c4h8oh-3o2 c4h8oh-4o2 ch2cho ch2oh ch3chchcho ch3chchoh ch3o2 hco ho2 ic3h5oh ic4h10 nc4ket13 o2c2h4oh o2cho pc2h4oh sc2h4oh ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [192] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 25.07 cm/s with roaming T = 600 K P = 5066250.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 600 K pressure 5.06625e+06 Pa density 32.3083 kg/m^3 mean mol. weight 31.8136 amu 1 kg 1 kmol ----------- ------------ enthalpy -2.0814e+05 -6.622e+06 J internal energy -3.6495e+05 -1.161e+07 J entropy 6440.2 2.049e+05 J/K Gibbs function -4.0723e+06 -1.296e+08 J heat capacity c_p 1279.8 4.071e+04 J/K heat capacity c_v 1018.4 3.24e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.196335 0.197478 -23.099 n2 0.73822 0.650041 -20.1279 nc4h9oh 0.065445 0.152481 -100.475 [ +440 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.625e-06 6.852 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 9.611e-05 4.289 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.001095 3.609 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 to resolve Acetaldol Acethoin T ac3h5ooh but1yne butanoicacid butatriene c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 cc4h8o ch2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3choococh3 ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 formicanhydride h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al hydroxybutanal ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h7oho1-3 ic4h7ooh ic4h8 ic4h8o ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket23 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 pc4h9o2h sc3h5cho sc3h5co sc4h7oh-1ooh-2o2 sc4h7oh-1ooh-mo2 sc4h7oh-2ooh-3o2 sc4h7oh-mooh-2o2 sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 6.328e-06 6.814 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001622 5.027 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.004157 2.71 Attempt Newton solution of steady-state problem... success. Problem solved on [16] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 3 4 5 6 7 8 9 10 11 12 to resolve Acetaldol Acethoin T ac3h5ooh but1yne butanoicacid butatriene c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 cc4h8o ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3choococh3 ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 formicanhydride h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al hydroxybutanal ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h7ooh ic4h8 ic4h8o ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket23 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 pc4h9o2h sc2h4oh sc3h5cho sc3h5co sc4h7oh-1ooh-2o2 sc4h7oh-2ooh-3o2 sc4h7oh-mooh-2o2 sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 6.328e-06 6.76 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001622 5.021 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.004157 2.748 Attempt Newton solution of steady-state problem... success. Problem solved on [26] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 6 7 8 9 10 11 12 13 14 15 to resolve Acethoin T ac3h5ooh but1yne butanoicacid butatriene c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 cc4h8o ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3choococh3 ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al hydroxybutanal ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h7ooh ic4h8 ic4h8o ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket23 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc3h5co sc4h7oh-1ooh-2o2 sc4h7oh-2ooh-3o2 sc4h7oh-mooh-2o2 sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 6.328e-06 6.692 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001622 4.969 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.004157 2.572 Attempt Newton solution of steady-state problem... success. Problem solved on [36] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 9 10 11 12 13 14 15 16 17 18 20 21 to resolve Acethoin T ac3h5ooh but1yne butanoicacid butatriene c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh-1 c3h6ooh1-2o2 c3h6ooh1-3 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 cc4h8o ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3choococh3 ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al hydroxybutanal ic3h5ch2oh ic3h5cho ic3h5oh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc3h5co sc4h7oh-1ooh-2o2 sc4h7oho1-2 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.266e-05 6.085 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0003244 4.36 Attempt Newton solution of steady-state problem... success. Problem solved on [48] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 12 13 14 15 16 17 18 19 20 34 to resolve T ac3h5ooh but1yne butanoicacid butatriene c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc3h5co sc4h7oho2-m sc4h7oho3-m sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.594e-05 5.322 Attempt Newton solution of steady-state problem... success. Problem solved on [58] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 14 15 16 17 18 19 20 21 22 23 24 to resolve T ac3h5ooh but1yne butanoicacid butatriene c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch2 ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc3h5co sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001709 4.209 Attempt Newton solution of steady-state problem... success. Problem solved on [69] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 18 19 20 21 22 23 24 25 26 27 28 29 30 31 to resolve T ac3h5ooh but1yne butanoicacid butatriene c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-2o2 c4h8ooh1-3o2 c4h8ooh2-1o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch2 ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-3 ic4h8 ic4h8o ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [83] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 to resolve T ac3h5ooh but1yne butanoicacid butatriene c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch2 ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [103] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 to resolve T ac3h5ooh but1yne butanoicacid c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc3h4 ch2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-m sc4h7oho2-3 sc4h9o2 sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [125] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 to resolve ac3h5ooh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 c4ohket3-1 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 h h2c4o h2o2 hcco hco ho2 ho2cho hoc2h4cho hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9oh ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [153] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 to resolve c2h3 c2h3cho c2h3choch2 c2h3oh c2h4o1-2 c2h5 c2h5chco c2h5coch3 c2h5o2 c2h5oh c2h6 c3h5-a c3h5-t c3h5oh c3h6 c3h6o1-2 c3h8 c3ket13 c3ket21 c4h10 c4h3-i c4h4o c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 ch2cho ch2co ch2o ch2ocho ch2oh ch3chchcho ch3chchoh ch3chco ch3cho ch3coch2o2 ch3coch3 ch3o2 ch3o2h ch3oh h2c4o h2o2 hco ho2 hocho ic3h5ch2oh ic3h5oh ic3h7 ic3h7o2 ic4h10 ic4h8 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc4h9oh ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [189] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 74 75 76 to resolve c2h5o2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [192] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 14.71 cm/s with roaming T = 900 K P = 5066250.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 900 K pressure 5.06625e+06 Pa density 20.0603 kg/m^3 mean mol. weight 29.6297 amu 1 kg 1 kmol ----------- ------------ enthalpy 5.1544e+05 1.527e+07 J internal energy 2.6289e+05 7.789e+06 J entropy 6947.9 2.059e+05 J/K Gibbs function -5.7377e+06 -1.7e+08 J heat capacity c_p 1217.4 3.607e+04 J/K heat capacity c_v 936.8 2.776e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.206469 0.222978 -23.9518 n2 0.776325 0.733979 -20.9384 nc4h9oh 0.0172058 0.0430427 -88.2547 [ +440 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.78e-06 7.556 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 9.01e-06 5.618 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001026 4.512 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.001754 3.26 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 to resolve T ac3h5ooh but1yne butanoicacid butatriene c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket2-1 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7oh ic4h7oho1-2 ic4h7oho1-3 ic4h7oho2-3 ic4h7oho3-3 ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 6.328e-06 6.755 Attempt Newton solution of steady-state problem... success. Problem solved on [16] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 7 8 9 to resolve T ac3h5ooh but1yne butanoicacid butatriene c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 c4ohket3-1 ch2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7oh ic4h7oho1-2 ic4h7oho1-3 ic4h7oho2-3 ic4h7oho3-3 ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 6.328e-06 6.594 Attempt Newton solution of steady-state problem... success. Problem solved on [26] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 to resolve T ac3h5ooh but1yne butanoicacid butatriene c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h6ooh1-3o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 c4ohket3-1 cc4h8o ch2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7oh ic4h7oho1-3 ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [42] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 7 15 20 21 22 23 24 25 26 27 28 32 to resolve T but1yne butanoicacid c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h8 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 cc4h8o ch2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h7oho1-3 ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh point 32 sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.594e-05 5.424 Attempt Newton solution of steady-state problem... success. Problem solved on [61] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 1 2 22 28 32 33 34 35 36 37 38 39 40 41 42 43 44 to resolve T but1yne butanoicacid c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-3ooh-1o2 c4h7oh-4ooh-1o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 ch2 ch2ch2cho ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7oh ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.594e-05 5.579 Attempt Newton solution of steady-state problem... success. Problem solved on [78] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 to resolve T c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7oh ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [98] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 82 to resolve T c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5oh c3h6 c3h6cho-1 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h8 c4h10 c4h2 c4h4 c4h4o c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1o2 ch2cho ch2co ch2o ch3 ch3chchcho ch3chchoh ch3chco ch3coch2 ch3coch2o2 ch3coch3 ch3o2 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2o h2o2 hcco hccoh hco ho2 hoch2cho hocho ic3h5oh ic3h6choh ic3h7 ic3h7o2 ic4h10 ic4h7oh ic4h8 n2 nc3h7cho nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho oh sc3h5cho sc4h7oho1-2 sc4h7oho1-m sc4h7oho2-m u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [131] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 55 56 57 58 59 60 61 62 63 64 65 66 68 69 70 94 95 96 97 98 99 100 101 102 103 104 105 106 111 113 to resolve T c2h3 c2h3cho c2h3choch2 c2h3coch3 c2h5oh c3h3 c3h5-a c3h8 c4h4o c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6o23 c4h71-3 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 ch2cho ch3 ch3oh ch4 co co2 h h2 h2o hcco hccoh n2 o o2 o2cho oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [161] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 122 123 124 125 126 127 128 129 130 134 135 to resolve c4h5oh-13 h n2 o oh ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [172] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 226.07 cm/s with roaming T = 900 K P = 5066250.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 900 K pressure 5.06625e+06 Pa density 20.3681 kg/m^3 mean mol. weight 30.0843 amu 1 kg 1 kmol ----------- ------------ enthalpy 4.4624e+05 1.342e+07 J internal energy 1.9751e+05 5.942e+06 J entropy 6959 2.094e+05 J/K Gibbs function -5.8169e+06 -1.75e+08 J heat capacity c_p 1266.5 3.81e+04 J/K heat capacity c_v 990.17 2.979e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.20436 0.217365 -23.9621 n2 0.768392 0.715501 -20.9487 nc4h9oh 0.027248 0.0671345 -87.795 [ +440 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.669e-07 8.082 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.224e-07 8.076 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.082e-05 5.73 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001849 3.974 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 to resolve T ac3h5ooh but1yne butanoicacid butatriene c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 c4ohket4-3 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-2 ic4h7oho1-3 ic4h7oho2-3 ic4h7oho3-3 ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h9oh tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.955e-07 8.063 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.014e-05 6.388 Attempt Newton solution of steady-state problem... success. Problem solved on [15] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 7 8 12 to resolve T ac3h5ooh but1yne butanoicacid butatriene c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket2-1 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-2 ic4h7oho1-3 ic4h7oho2-3 ic4h7oho3-3 ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh point 12 sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h9o2h sc4h9oh tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.955e-07 8.016 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.014e-05 6.386 Attempt Newton solution of steady-state problem... success. Problem solved on [25] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 to resolve T ac3h5ooh but1yne butanoicacid butatriene c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket2-1 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-3 ic4h7oho2-3 ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.955e-07 8.013 Attempt Newton solution of steady-state problem... success. Problem solved on [40] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 7 21 22 23 24 25 26 to resolve T ac3h5ooh but1yne butanoicacid butatriene c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-3o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket3-1 cc3h4 cc4h8o ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-3 ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho ocho oh pc2h4oh sc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.933e-07 7.867 Attempt Newton solution of steady-state problem... success. Problem solved on [54] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 22 23 28 31 32 33 34 35 36 37 to resolve T but1yne butanoicacid butatriene c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh2-1 c3h8 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 cc3h4 cc4h8o ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-3 ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho ocho oh pc2h4oh sc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h8oh-2o2 sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.187e-06 7.45 Attempt Newton solution of steady-state problem... success. Problem solved on [68] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 8 9 33 43 44 45 46 47 48 49 to resolve T but1yne butanoicacid butatriene c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh2-1 c3h8 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 cc4h8o ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-3 ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h8oh-2 sc4h8oh-2o2 sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 8.009e-06 6.049 Attempt Newton solution of steady-state problem... success. Problem solved on [78] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 34 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 to resolve T but1yne butanoicacid butatriene c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-3 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h7oho1-3 ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h9o2h sc4h9oh tc4h9 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.063e-05 4.62 Attempt Newton solution of steady-state problem... success. Problem solved on [94] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 40 41 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 to resolve T but1yne c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-4ooh-1o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-3o2 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 ic4h8o n2 nc3h7cho nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001709 4.73 Attempt Newton solution of steady-state problem... success. Problem solved on [118] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 50 51 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 to resolve T c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h8 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh1-2 c4h7oh1-3 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch3 ch3o ch3o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o hcco hccoh hco hcoh ho2 hoc2h4cho hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7cho ic4h10 ic4h7 ic4h7oh ic4h8 n2 o o2 o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [151] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 130 132 to resolve T c2h c2h2 c2h3 c2h3cho c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5coch3 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-t c3h5oh c3h6 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5oh-13 c4h6 c4h6-2 c4h612 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3coch3 ch3o ch3o2 ch3oh ch4 co co2 h h2 h2c4o h2cc h2o hcco hccoh hco ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6co ic4h7oh n2 o o2 oh sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho2-m u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [170] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 to resolve c2h c2h2 c2h3 c2h3cho c2h3co c2h3coch3 c2h4 c2h5 c2h5chco c2h5coch3 c2h6 c3h3 c3h4-a c3h4-p c4h2 c4h3-i c4h4 c4h4o c4h5oh-13 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8o1-2 ch2 ch2co ch2o ch2oh ch3 ch3chchcho ch3chco ch3cho ch3coch3 ch3oh ch4 co h h2 h2c4o h2o hcco hccoh hco ho2 hocho n2 o oh sc3h5cho ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [186] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 129 130 131 132 133 134 to resolve hcco hco ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [192] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 322.66 cm/s with roaming T = 900 K P = 5066250.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 900 K pressure 5.06625e+06 Pa density 20.5698 kg/m^3 mean mol. weight 30.3823 amu 1 kg 1 kmol ----------- ------------ enthalpy 4.0202e+05 1.221e+07 J internal energy 1.5572e+05 4.731e+06 J entropy 6965.6 2.116e+05 J/K Gibbs function -5.867e+06 -1.783e+08 J heat capacity c_p 1297.9 3.943e+04 J/K heat capacity c_v 1024.3 3.112e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.202977 0.213777 -23.9689 n2 0.763194 0.70369 -20.9555 nc4h9oh 0.0338295 0.0825329 -87.5786 [ +440 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.669e-07 8.286 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 6.335e-07 7.819 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.435e-05 5.451 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002774 3.63 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 to resolve T ac3h5ooh but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-2 ic4h7oho1-3 ic4h7oho2-3 ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho ocho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h9oh tc4h9 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.966e-07 8.195 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.602e-06 6.576 Attempt Newton solution of steady-state problem... success. Problem solved on [15] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 7 8 12 to resolve T ac3h5ooh but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-2 ic4h7oho1-3 ic4h7oho2-3 ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho ocho oh pc2h4oh point 12 sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h9o2h sc4h9oh tc4h9 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.966e-07 8.191 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.602e-06 6.536 Attempt Newton solution of steady-state problem... success. Problem solved on [25] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 to resolve T ac3h5ooh but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket2-1 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-3 ic4h7oho2-3 ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho ocho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.966e-07 8.184 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.602e-06 6.508 Attempt Newton solution of steady-state problem... success. Problem solved on [40] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 7 21 22 23 24 25 26 36 to resolve T ac3h5ooh but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket3-1 c4ohket4-1 cc3h4 cc4h8o ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-3 ic4h8 ic4h8o ic4h8oh ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho ocho oh pc2h4oh sc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.966e-07 8.227 Attempt Newton solution of steady-state problem... success. Problem solved on [55] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 2 3 4 23 28 31 32 33 34 35 36 37 to resolve T but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh2-1 c3h6ooh2-1o2 c3h8 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 cc3h4 cc4h8o ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-3 ic4h8 ic4h8o ic4h8oh ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho ocho oh pc2h4oh sc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h8oh-2 sc4h8oh-2o2 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.933e-07 7.82 Attempt Newton solution of steady-state problem... success. Problem solved on [67] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 31 40 41 42 43 44 45 46 47 to resolve T but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh2-1 c3h6ooh2-1o2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 cc4h8o ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2chchcho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-3 ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho ocho oh oh* pc2h4oh sc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h8oh-2 sc4h8oh-2o2 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [78] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 10 11 32 47 48 49 50 51 52 53 54 55 to resolve T but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh2-1 c3h8 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-3ooh-1o2 c4h7oh-4ooh-1o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 cc4h8o ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-3 ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc4h9oh nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho ocho oh pc2h4oh sc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h8oh-2 sc4h8oh-2o2 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc3h6oh tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.375e-05 5.022 Attempt Newton solution of steady-state problem... success. Problem solved on [90] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 68 to resolve T but1yne butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h7oho1-3 ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h9oh tc3h6oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001139 4.885 Attempt Newton solution of steady-state problem... success. Problem solved on [115] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 40 41 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 94 to resolve T but1yne butatriene c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-2ooh-1o2 c4h7oh-4ooh-1o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-3o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoc2h4cho hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7cho o o2 o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [145] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 122 to resolve T c2h c2h2 c2h2oh c2h3 c2h3cho c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5coch3 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h8 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o25 c4h6oh1-13 c4h71-3 c4h71-4 c4h7oh1-3 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch3 ch3o ch3o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o hcco hccoh hco hcoh ho2 hoc2h4cho hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7cho ic4h7 ic4h7oh ic4h8 n2 o o2 oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [161] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 to resolve T c2h c2h2 c2h3 c2h3cho c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5coch3 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-2 c4h8o1-2 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3coch3 ch3o ch3o2 ch3oh ch4 co co2 h h2 h2c4o h2cc h2o hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5cho ic3h6co ic4h7oh n2 o o2 oh sc2h4oh sc3h5cho u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [180] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 to resolve c2h c2h2 c2h3 c2h4 c2h5 c2h6 c3h3 c4h2 c4h4o c4h5oh-13 ch2 ch2o ch2oh ch3 ch3oh ch4 h2c4o hcco hccoh hco ho2 n2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [195] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 391.68 cm/s with roaming T = 900 K P = 5066250.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 900 K pressure 5.06625e+06 Pa density 20.6696 kg/m^3 mean mol. weight 30.5297 amu 1 kg 1 kmol ----------- ------------ enthalpy 3.8045e+05 1.161e+07 J internal energy 1.3534e+05 4.132e+06 J entropy 6968.6 2.127e+05 J/K Gibbs function -5.8913e+06 -1.799e+08 J heat capacity c_p 1313.3 4.009e+04 J/K heat capacity c_v 1040.9 3.178e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.202293 0.212027 -23.9723 n2 0.76062 0.69793 -20.9588 nc4h9oh 0.037087 0.0900431 -87.4867 [ +440 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.225e-07 8.363 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 8.447e-07 7.626 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.247e-05 5.407 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0003699 3.366 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 to resolve T ac3h5ooh but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-2 ic4h7oho1-3 ic4h7oho2-3 ic4h7oho3-3 ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho ocho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h9oh tc4h9 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.966e-07 8.267 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.602e-06 6.587 Attempt Newton solution of steady-state problem... success. Problem solved on [16] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 7 8 12 to resolve T ac3h5ooh but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-2 ic4h7oho1-3 ic4h7oho2-3 ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho ocho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h9 sc4h9o2h sc4h9oh tc4h9 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.966e-07 8.38 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.602e-06 6.568 Attempt Newton solution of steady-state problem... success. Problem solved on [26] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 to resolve T ac3h5ooh but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket2-1 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-2 ic4h7oho1-3 ic4h7oho2-3 ic4h8 ic4h8o ic4h8oh ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho ocho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.978e-07 8.382 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.068e-06 6.671 Attempt Newton solution of steady-state problem... success. Problem solved on [41] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 7 21 22 23 24 25 26 33 to resolve T ac3h5ooh but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket3-1 c4ohket4-1 cc3h4 cc4h8o ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-3 ic4h7oho2-3 ic4h8 ic4h8o ic4h8oh ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho ocho oh pc2h4oh sc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.955e-07 8.135 Attempt Newton solution of steady-state problem... success. Problem solved on [56] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 2 3 4 5 23 28 31 32 33 34 35 36 37 to resolve T but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh2-1 c3h6ooh2-1o2 c3h8 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 cc3h4 cc4h8o ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-3 ic4h8 ic4h8o ic4h8oh ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho ocho oh pc2h4oh sc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h8oh-2 sc4h8oh-2o2 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.933e-07 7.831 Attempt Newton solution of steady-state problem... success. Problem solved on [69] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 32 41 42 43 44 45 46 47 48 to resolve T but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh2-1 c3h6ooh2-1o2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 cc4h8o ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2chchcho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-3 ic4h8 ic4h8o ic4h8oh ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho ocho oh oh* pc2h4oh sc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h8oh-2 sc4h8oh-2o2 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [80] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 12 13 33 48 49 50 51 52 53 54 55 56 to resolve T but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh2-1 c3h8 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-3ooh-1o2 c4h7oh-4ooh-1o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 cc4h8o ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2chchcho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-3 ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc4h9oh nc4ket13 o o2 o2c2h4oh o2ch2cho o2cho ocho oh pc2h4oh sc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h8oh-2 sc4h8oh-2o2 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc3h6oh tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.375e-05 4.781 Attempt Newton solution of steady-state problem... success. Problem solved on [92] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 44 45 46 48 49 50 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 to resolve T but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h7oho1-3 ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho ocho oh oh* pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h9oh tc3h6oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001139 4.659 Attempt Newton solution of steady-state problem... success. Problem solved on [116] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 41 42 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 to resolve T but1yne butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h8 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-4ooh-1o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-3o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoc2h4cho hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7cho o o2 o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [149] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 86 87 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 to resolve T c2h c2h2 c2h2oh c2h3 c2h3cho c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5coch3 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h8 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h71-3 c4h71-4 c4h7oh1-3 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch3 ch3o ch3o2 ch3och3 ch3oh ch4 co co2 h h2 h2c4o h2cc h2o hcco hccoh hco hcoh ho2 hoc2h4cho hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7cho ic4h7 ic4h7oh ic4h8 n2 o o2 oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [168] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 to resolve T c2h c2h2 c2h3 c2h3cho c2h3co c2h3coch3 c2h3oh c2h4 c2h5 c2h5chco c2h5coch3 c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-n c4h5oh-13 c4h6-2 c4h612 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-2 c4h8o1-2 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chco ch3cho ch3coch3 ch3o ch3oh ch4 co co2 h h2 h2c4o h2cc h2o hcco hccoh hco hcoh ho2 hoch2cho hocho ic3h5cho ic3h6co ic4h7oh n2 o o2 oh sc2h4oh sc3h5cho u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [185] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 to resolve c2h c2h2 c2h3 c2h4 c2h5 c2h6 c3h3 c4h2 c4h3-i c4h4o c4h5oh-13 ch2 ch2o ch2oh ch3 ch3oh ch4 h2c4o h2cc hcco hccoh hco ho2 n2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [201] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 424.90 cm/s with roaming T = 900 K P = 5066250.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 900 K pressure 5.06625e+06 Pa density 20.7688 kg/m^3 mean mol. weight 30.6762 amu 1 kg 1 kmol ----------- ------------ enthalpy 3.5923e+05 1.102e+07 J internal energy 1.1529e+05 3.537e+06 J entropy 6971.5 2.139e+05 J/K Gibbs function -5.9151e+06 -1.815e+08 J heat capacity c_p 1328.3 4.075e+04 J/K heat capacity c_v 1057.3 3.243e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.201613 0.210305 -23.9757 n2 0.758065 0.692263 -20.9622 nc4h9oh 0.0403226 0.0974313 -87.4031 [ +440 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.966e-07 8.845 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.126e-06 6.526 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.33e-05 5.27 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0003699 3.712 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 to resolve T ac3h5ooh but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-2 ic4h7oho1-3 ic4h7oho2-3 ic4h7oho3-3 ic4h8 ic4h8o ic4h8oh ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho ocho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h9 sc4h9oh tc4h9 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.955e-07 8.146 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.014e-05 6.449 Attempt Newton solution of steady-state problem... success. Problem solved on [16] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 7 8 9 12 to resolve T ac3h5ooh but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-2 ic4h7oho1-3 ic4h7oho2-3 ic4h7oho3-3 ic4h8 ic4h8o ic4h8oh ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho ocho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h9 sc4h9o2h sc4h9oh tc4h9 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.978e-07 8.427 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.068e-06 6.695 Attempt Newton solution of steady-state problem... success. Problem solved on [27] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 to resolve T ac3h5ooh but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket2-1 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-2 ic4h7oho1-3 ic4h7oho2-3 ic4h8 ic4h8o ic4h8oh ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho ocho oh pc2h4oh sc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.955e-07 8.149 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.014e-05 6.337 Attempt Newton solution of steady-state problem... success. Problem solved on [42] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 7 20 21 22 23 24 25 26 to resolve T ac3h5ooh but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1 c3h6ooh2-1o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket3-1 c4ohket4-1 cc3h4 cc4h8o ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-2 ic4h7oho1-3 ic4h7oho2-3 ic4h8 ic4h8o ic4h8oh ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho ocho oh pc2h4oh sc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.933e-07 7.856 Attempt Newton solution of steady-state problem... success. Problem solved on [57] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 2 3 4 5 23 27 33 34 35 36 37 38 46 to resolve T but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh2-1 c3h6ooh2-1o2 c3h8 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 cc3h4 cc4h8o ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-3 ic4h8 ic4h8o ic4h8oh ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho ocho oh pc2h4oh sc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h8oh-2 sc4h8oh-2o2 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.933e-07 7.707 Attempt Newton solution of steady-state problem... success. Problem solved on [70] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 41 42 43 44 45 46 47 48 to resolve T but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh2-1 c3h6ooh2-1o2 c3h8 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 cc4h8o ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2chchcho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-3 ic4h8 ic4h8o ic4h8oh ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho ocho oh oh* pc2h4oh sc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h8oh-2 sc4h8oh-2o2 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001709 4.226 Attempt Newton solution of steady-state problem... success. Problem solved on [80] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 12 13 33 39 40 41 42 45 46 47 48 49 50 51 52 53 54 55 56 to resolve T but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh2-1 c3h8 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-3ooh-1o2 c4h7oh-4ooh-1o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 cc4h8o ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan3one ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-3 ic4h8 ic4h8o ic4h8oh ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc4h9oh nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho ocho oh oh* pc2h4oh sc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h9o2h sc4h9oh tc3h6oh tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.531e-05 5.841 Attempt Newton solution of steady-state problem... success. Problem solved on [99] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 to resolve T but1yne butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-3 ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho ocho oh oh* pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h9oh tc3h6oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [119] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 95 to resolve T but1yne butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h8 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch3 ch3o ch3o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoc2h4cho hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc4h9oh o o2 o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [150] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 83 84 85 108 109 110 111 112 113 114 115 116 117 118 119 120 121 123 124 128 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5coch3 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h8 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h71-3 c4h71-4 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch3 ch3o ch3o2 ch3och3 ch3oh ch4 co co2 h h2 h2c4o h2cc h2o hcco hccoh hco hcoh ho2 hoc2h4cho hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h6choh ic3h6co ic3h7cho ic4h7 ic4h7oh ic4h8 n2 o o2 oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-m sc4h7oho2-m u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [170] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 144 149 to resolve T c2h c2h2 c2h3 c2h3cho c2h3co c2h3coch3 c2h3oh c2h4 c2h5 c2h5chco c2h5coch3 c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h6 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-n c4h5oh-13 c4h6-2 c4h612 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-2 c4h8o1-2 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chco ch3cho ch3coch3 ch3o ch3oh ch4 co co2 h h2 h2c4o h2cc h2o hcco hccoh hco hcoh ho2 hocho ic3h5cho ic3h6co ic4h7oh n2 o o2 oh point 149 sc2h4oh sc3h5cho u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [189] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 to resolve c2h c2h2 c2h3 c2h5 c3h3 c4h2 c4h4o c4h5oh-13 ch2 ch2oh ch3 h2c4o h2cc hcco hccoh hco n2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [204] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 458.25 cm/s with roaming T = 900 K P = 5066250.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 900 K pressure 5.06625e+06 Pa density 20.8673 kg/m^3 mean mol. weight 30.8217 amu 1 kg 1 kmol ----------- ------------ enthalpy 3.3835e+05 1.043e+07 J internal energy 95567 2.946e+06 J entropy 6974.3 2.15e+05 J/K Gibbs function -5.9385e+06 -1.83e+08 J heat capacity c_p 1343.1 4.14e+04 J/K heat capacity c_v 1073.4 3.308e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.200938 0.208612 -23.979 n2 0.755526 0.686688 -20.9656 nc4h9oh 0.0435365 0.1047 -87.3264 [ +440 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.978e-07 8.681 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.379e-06 6.478 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.773e-05 4.667 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.00148 2.835 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 to resolve T ac3h5ooh but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-2 ic4h7oho1-3 ic4h7oho2-3 ic4h7oho3-3 ic4h8 ic4h8o ic4h8oh ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho ocho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h9 sc4h9oh tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.91e-07 7.313 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.027e-05 6.098 Attempt Newton solution of steady-state problem... success. Problem solved on [16] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 7 8 9 10 12 to resolve T ac3h5ooh but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-2 ic4h7oho1-3 ic4h7oho2-3 ic4h7oho3-3 ic4h8 ic4h8o ic4h8oh ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho ocho oh pc2h4oh sc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h9 sc4h9o2h sc4h9oh tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.933e-07 7.586 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.52e-05 6.201 Attempt Newton solution of steady-state problem... success. Problem solved on [28] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 to resolve T ac3h5ooh but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket2-1 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-2 ic4h7oho1-3 ic4h7oho2-3 ic4h7oho3-3 ic4h8 ic4h8o ic4h8oh ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho ocho oh pc2h4oh sc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.933e-07 7.625 Attempt Newton solution of steady-state problem... success. Problem solved on [44] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 7 20 21 22 23 24 25 26 to resolve T ac3h5ooh but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1 c3h6ooh2-1o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket3-1 c4ohket4-1 cc3h4 cc4h8o ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-2 ic4h7oho1-3 ic4h7oho2-3 ic4h8 ic4h8o ic4h8oh ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho ocho oh pc2h4oh sc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h8oh-2 sc4h8oh-2o2 sc4h8oh-mo2 sc4h8ohm sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 8.899e-07 7.146 Attempt Newton solution of steady-state problem... success. Problem solved on [59] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 1 2 3 4 5 6 23 27 32 33 34 35 36 37 38 39 to resolve T but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh2-1 c3h6ooh2-1o2 c3h8 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 cc3h4 cc4h8o ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-3 ic4h8 ic4h8o ic4h8oh ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho ocho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h8oh-2 sc4h8oh-2o2 sc4h8oh-mo2 sc4h8ohm sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.187e-06 7.134 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.561e-05 5.239 Attempt Newton solution of steady-state problem... success. Problem solved on [75] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 33 44 45 46 47 48 49 50 51 to resolve T but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh2-1 c3h6ooh2-1o2 c3h8 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 cc4h8o ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2chchcho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-3 ic4h8 ic4h8o ic4h8oh ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho ocho oh oh* pc2h4oh sc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h8oh-2 sc4h8oh-2o2 sc4h8oh-mo2 sc4h8ohm sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.898e-05 5.526 Attempt Newton solution of steady-state problem... success. Problem solved on [84] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 28 43 44 47 48 49 50 51 52 53 54 55 56 57 58 59 to resolve T but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h8 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-4ooh-1o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 cc4h8o ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-3 ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho ocho oh oh* pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h9o2h sc4h9oh tc3h6oh tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 8.438e-06 6.775 Attempt Newton solution of steady-state problem... success. Problem solved on [100] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 40 41 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 to resolve T but1yne butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-4ooh-1o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho ocho oh oh* pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [124] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 to resolve T but1yne butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h8 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch3 ch3o ch3o2 ch3och3 ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoc2h4cho hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic4h10 ic4h7 ic4h7oh ic4h8 n2 o o2 o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [161] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 132 to resolve T c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3co c2h3coch3 c2h3oh c2h4 c2h5 c2h5chco c2h5coch3 c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h6 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6-2 c4h612 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-2 c4h8o1-2 c4h8o2-3 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chco ch3cho ch3coch3 ch3o ch3oh ch4 co co2 h h2 h2c4o h2cc h2o hcco hccoh hco hcoh ho2 hocho ic3h5cho ic3h6co ic4h7 ic4h7oh n2 o o2 oh sc2h4oh sc3h5cho sc4h7oho1-2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [177] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 to resolve c2h c2h2 c2h3 c2h3cho c2h3co c2h3coch3 c2h4 c2h5 c2h5chco c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-t c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5oh-13 c4h6-2 c4h7oho1-4 c4h7oho2-4 c4h8o1-2 ch ch2 ch2(s) ch2co ch2o ch2oh ch3 ch3chchcho ch3chco ch3oh ch4 co co2 h h2 h2c4o h2cc h2o hcco hccoh hco hcoh ho2 ic4h7oh n2 o oh sc3h5cho ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [193] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 131 132 133 134 135 136 137 138 139 140 141 142 143 144 to resolve c2h c2h3 c4h2 c4h5oh-13 ch2 ch2oh ch3 hcco hccoh hco n2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [207] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 516.10 cm/s with roaming T = 900 K P = 5066250.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 900 K pressure 5.06625e+06 Pa density 21.0624 kg/m^3 mean mol. weight 31.1098 amu 1 kg 1 kmol ----------- ------------ enthalpy 2.9759e+05 9.258e+06 J internal energy 57053 1.775e+06 J entropy 6979.6 2.171e+05 J/K Gibbs function -5.984e+06 -1.862e+08 J heat capacity c_p 1372.1 4.269e+04 J/K heat capacity c_v 1104.8 3.437e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.199601 0.205305 -23.9857 n2 0.750499 0.675802 -20.9722 nc4h9oh 0.0499002 0.118893 -87.1899 [ +440 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.955e-07 8.523 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 6.758e-06 5.982 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001155 4.264 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 to resolve T ac3h5ooh but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h4o2h c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-2 ic4h7oho1-3 ic4h7oho2-3 ic4h7oho3-3 ic4h8 ic4h8o ic4h8oh ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho ocho oh pc2h4oh sc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-mo2 sc4h8ohm sc4h9 sc4h9o2 sc4h9oh tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.187e-06 6.96 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.041e-05 5.783 Attempt Newton solution of steady-state problem... success. Problem solved on [16] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 7 8 9 to resolve T ac3h5ooh but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h4o2h c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-2 ic4h7oho1-3 ic4h7oho2-3 ic4h7oho3-3 ic4h8 ic4h8o ic4h8oh ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho ocho oh pc2h4oh sc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h8ohm sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.187e-06 7.048 Attempt Newton solution of steady-state problem... success. Problem solved on [26] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 to resolve T ac3h5ooh but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h4o2h c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket2-1 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-2 ic4h7oho1-3 ic4h7oho2-3 ic4h7oho3-3 ic4h8 ic4h8o ic4h8oh ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho ocho oh pc2h4oh sc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h8ohm sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.187e-06 7.11 Attempt Newton solution of steady-state problem... success. Problem solved on [43] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 7 21 22 23 24 25 26 27 28 39 to resolve T ac3h5ooh but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h4o2h c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket2-1 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc3h4 cc4h8o ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al hydroxybutanal ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-2 ic4h7oho1-3 ic4h7oho2-3 ic4h7oho3-3 ic4h8 ic4h8o ic4h8oh ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho ocho oh pc2h4oh sc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h8oh-2 sc4h8oh-mo2 sc4h8ohm sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.78e-06 7.278 Attempt Newton solution of steady-state problem... success. Problem solved on [60] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 22 23 28 32 33 34 35 36 37 38 to resolve T but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h4o2h c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh2-1 c3h6ooh2-1o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket3-1 cc3h4 cc4h8o ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al hydroxybutanal ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-3 ic4h8 ic4h8o ic4h8oh ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho ocho oh pc2h4oh sc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h8oh-2 sc4h8oh-2o2 sc4h8oh-mo2 sc4h8ohm sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [76] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 12 13 35 40 43 44 45 46 47 48 49 50 51 to resolve T but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh2-1 c3h6ooh2-1o2 c3h8 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 cc4h8o ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-3 ic4h8 ic4h8o ic4h8oh ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho ocho oh pc2h4oh sc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h8oh-2 sc4h8oh-2o2 sc4h8oh-mo2 sc4h8ohm sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc3h6oh tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.594e-05 5.416 Attempt Newton solution of steady-state problem... success. Problem solved on [89] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 36 50 51 52 53 54 55 56 57 58 59 60 61 62 63 to resolve T but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh2-1 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-3ooh-1o2 c4h7oh-4ooh-1o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [104] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 46 47 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 79 to resolve T but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-3 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [130] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 106 to resolve T but1yne butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3coch2 ch3coch3 ch3o ch3o2 ch3och3 ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7cho nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh point 106 sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho2-m sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [166] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 76 77 78 79 80 81 82 83 84 85 86 87 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 135 137 138 to resolve T c c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3coch3 c2h4 c2h5 c2h5chco c2h6 c3h3 c3h4-a c3h4-p c3h5-t c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5oh-13 c4h6o23 c4h71-3 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8o1-2 ch ch2 ch2(s) ch2co ch2oh ch3 ch3chco ch3oh ch4 co co2 h h2 h2c4o h2cc h2o hcco hccoh hco hcoh ho2 ic3h6co ic4h7oh n2 o o2 oh sc3h5cho u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [196] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 to resolve c2h c3h3 c4h2 c4h5oh-13 ch2 ch2oh ch3 co h2c4o h2cc hcco hccoh hco n2 o oh ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [212] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 501.41 cm/s with roaming T = 900 K P = 5066250.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 900 K pressure 5.06625e+06 Pa density 21.5388 kg/m^3 mean mol. weight 31.8136 amu 1 kg 1 kmol ----------- ------------ enthalpy 2.0112e+05 6.398e+06 J internal energy -34095 -1.085e+06 J entropy 6991.2 2.224e+05 J/K Gibbs function -6.0909e+06 -1.938e+08 J heat capacity c_p 1440.6 4.583e+04 J/K heat capacity c_v 1179.2 3.752e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.196335 0.197478 -24.0022 n2 0.73822 0.650041 -20.9887 nc4h9oh 0.065445 0.152481 -86.9188 [ +440 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.219e-06 6.272 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.805e-05 4.794 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 7 to resolve T ac3h5ooh but1yne butanoicacid butatriene c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h4o2h c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 cc4h8o ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al hydroxybutanal ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-2 ic4h7oho1-3 ic4h7oho2-3 ic4h7oho3-3 ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-mo2 sc4h8ohm sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 9.492e-06 6.365 Attempt Newton solution of steady-state problem... success. Problem solved on [17] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 7 8 9 10 11 12 13 to resolve T ac3h5ooh but1yne butanoicacid butatriene c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h4o2h c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 cc4h8o ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al hydroxybutanal ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-2 ic4h7oho1-3 ic4h7oho2-3 ic4h7oho3-3 ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h8oh-2o2 sc4h8oh-mo2 sc4h8ohm sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.266e-05 6.136 Attempt Newton solution of steady-state problem... success. Problem solved on [31] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 24 to resolve T ac3h5ooh but1yne butanoicacid butatriene c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h4o2h c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc3h4 cc4h8o ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al hydroxybutanal ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-2 ic4h7oho1-3 ic4h7oho2-3 ic4h7oho3-3 ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h8oh-2 sc4h8oh-2o2 sc4h8oh-mo2 sc4h8ohm sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.898e-05 5.393 Attempt Newton solution of steady-state problem... success. Problem solved on [54] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 7 20 21 22 23 24 25 26 27 28 29 30 31 32 33 to resolve T ac3h5ooh but1yne butanoicacid butatriene c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h4o2h c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-3o2 c3h6ooh2-1 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket3-1 c4ohket4-1 c4ohket4-2 cc3h4 cc4h8o ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al hydroxybutanal ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-3 ic4h7oho3-3 ic4h8 ic4h8o ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h8oh-2 sc4h8oh-2o2 sc4h8oh-mo2 sc4h8ohm sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc3h6oh tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001139 4.572 Attempt Newton solution of steady-state problem... success. Problem solved on [76] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 22 23 27 33 34 35 36 37 38 39 40 41 42 43 44 45 46 to resolve T but1yne butanoicacid butatriene c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh2-1 c3h6ooh2-1o2 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 cc3h4 cc4h8o ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al hydroxybutanal ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h7oho1-3 ic4h8 ic4h8o ic4h8oh ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h8oh-2 sc4h8oh-2o2 sc4h8oh-mo2 sc4h8ohm sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc3h6oh tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [100] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 14 15 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 to resolve T but1yne butanoicacid butatriene c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh2-1 c3h6ooh2-1o2 c3h8 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 cc4h8o ch ch2 ch2(s) ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h8oh-2 sc4h8oh-2o2 sc4h8oh-mo2 sc4h8ohm sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc3h6oh tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [121] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 43 44 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 to resolve T but1yne butanoicacid c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh2-1 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-3ooh-1o2 c4h7oh-4ooh-1o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 cc3h4 ch2 ch2cch2oh ch2ch2cho ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho hydroxybutan2one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc3h5co sc4h7oho1-2 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9o2 tc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [145] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 to resolve T but1yne butanoicacid c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-3 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7co nc4h9oh o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-2 sc4h8oh-1 sc4h9o2h sc4h9oh tc4h9 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [178] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 to resolve c2h3 c2h3choch2 c2h3co c2h3oh c2h5 c2h5o2 c2h5oh c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h8 c4h10 c4h5-i c4h6 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-2 c4h7oho1-2 c4h8-1 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-4 ch2cho ch2o ch2oh ch3 ch3chchoh ch3coch2 ch3o ch3o2 ch3och3 ch3oh h2o2 hco ho2 ho2cho hocho ic3h5oh ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h8 n2 nc4h9oh o o2cho oh pc2h4oh sc2h4oh sc4h9oh ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [197] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 65 66 79 80 81 82 83 84 85 86 87 88 89 90 to resolve c2h5 c4h5-i c4h6o23 c4h71-3 hco n2 oh ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [211] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 66 67 to resolve n2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [213] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 633.97 cm/s with roaming
plot_comparison(original_speeds_50atm, roaming10_speeds_50atm)
plt.savefig('flamespeed-butanol-10pc-50atm.pdf')
# See how much change when ALPHA = 0.05 (moderate?)
roaming05_speeds = find_speeds(alpha=0.05)
ALPHA = 0.050000 T = 300 K P = 101325.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 300 K pressure 101325 Pa density 1.20362 kg/m^3 mean mol. weight 29.6297 amu 1 kg 1 kmol ----------- ------------ enthalpy -1.5769e+05 -4.672e+06 J internal energy -2.4187e+05 -7.167e+06 J entropy 6831.9 2.024e+05 J/K Gibbs function -2.2072e+06 -6.54e+07 J heat capacity c_p 1032 3.058e+04 J/K heat capacity c_v 751.38 2.226e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.206469 0.222978 -26.2513 n2 0.776325 0.733979 -23.2985 nc4h9oh 0.0172058 0.0430427 -157.628 [ +440 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001139 4.73 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.001946 3.944 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.01478 3.022 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 7 to resolve T but1yne butanoicacid c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h4 c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 ch2 ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchoh ch3chco ch3cho ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5oh ic3h7 ic3h7o2 ic3h7o2h ic4h10 ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-m sc4h7oho2-m sc4h7oho3-m sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002563 3.986 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.006568 2.805 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001461 4.934 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0004161 4.469 Attempt Newton solution of steady-state problem... success. Problem solved on [17] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 1 2 3 4 5 6 7 8 9 10 11 12 to resolve T ac3h5ooh c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6ooh1-2o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4ohket1-3 c4ohket2-4 c4ohket3-1 c4ohket4-1 c4ohket4-2 ch2 ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7oh ic4h8 ic4h8o ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-2 sc4h7oho1-m sc4h7oho2-m sc4h7oho3-m sc4h8oh-mo2 sc4h9o2 sc4h9o2h sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001281 4.832 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001442 5.009 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0004865 4.03 Attempt Newton solution of steady-state problem... success. Problem solved on [29] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 to resolve T c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 c4ohket3-1 ch2 ch2(s) ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco ho2 ho2cho hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h7oho1-m sc4h7oho2-m sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [44] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 to resolve T c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h6o1-3 c3h8 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-2ooh-1o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4h8oh-4 c4h8oh-4o2 c4ohket1-3 c4ohket3-1 ch2 ch2(s) ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco ho2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2 o2c2h4oh o2cho oh pc2h4oh sc2h4oh sc3h5cho sc4h9oh u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [64] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 21 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 to resolve T c2h c2h2 c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h8 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-2 c4h8oh-2o2 c4h8oh-3o2 c4h8oh-4 c4ohket1-3 ch2 ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco ho2 hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6co ic3h7 ic4h10 ic4h7oh ic4h8 n2 nc3h7cho nc4h9oh nc4ket12 nc4ket13 o o2 o2cho oh pc2h4oh sc2h4oh sc3h5cho u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [87] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 30 31 32 33 34 35 36 37 38 39 40 41 42 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 68 to resolve T c2h c2h2 c2h3 c2h3cho c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h8 c4h10 c4h2 c4h3-i c4h4 c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-2 c4h8oh-3o2 ch2 ch2cho ch2co ch2o ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3oh ch4 co h h2 h2c4o h2o h2o2 hcco hccoh hco ho2 hocho ic3h5ch2oh ic3h5oh ic3h7 ic4h10 ic4h7oh ic4h8 n2 nc3h7cho nc4h9oh nc4ket13 o o2 o2cho oh pc2h4oh sc2h4oh sc3h5cho u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [118] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 to resolve c2h c2h2 c2h3 c2h3cho c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5coch3 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5oh c3h6 c3h6o1-2 c3h8 c4h10 c4h2 c4h3-i c4h4 c4h5-2 c4h5-i c4h5oh-13 c4h6 c4h6-2 c4h612 c4h71-3 c4h71-4 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h8-1 c4h8-2 ch2cho ch2co ch3 ch3chchoh ch3chco ch3cho ch3coch3 ch3o ch3oh ch4 co h2 h2c4o h2o2 hcco hco ho2 hocho ic3h5oh ic4h10 n2 nc4h9oh o o2cho oh ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [134] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 77 78 79 80 81 86 87 to resolve c3h5-a ch3 hcco ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [141] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 6.97 cm/s with roaming T = 300 K P = 101325.0 Pa **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 300 K pressure 101325 Pa density 1.22208 kg/m^3 mean mol. weight 30.0843 amu 1 kg 1 kmol ----------- ------------ enthalpy -2.4699e+05 -7.431e+06 J internal energy -3.299e+05 -9.925e+06 J entropy 6793.4 2.044e+05 J/K Gibbs function -2.285e+06 -6.874e+07 J heat capacity c_p 1043.5 3.139e+04 J/K heat capacity c_v 767.13 2.308e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.20436 0.217365 -26.2616 n2 0.768392 0.715501 -23.3087 nc4h9oh 0.027248 0.0671345 -157.168 [ +440 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.119e-06 5.517 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001216 5.099 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001732 5.216 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 to resolve T ac3h5ooh but1yne butanoicacid butatriene c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh-1 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 ic4h9o2 ic4h9o2h n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h7oho2-m sc4h7oho3-m sc4h8oh-mo2 sc4h9o2 sc4h9o2h u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1e-05 5.824 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.688e-05 6.363 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.695e-05 5.525 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0004325 4.774 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.421e-05 5.871 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001155 4.599 Attempt Newton solution of steady-state problem... success. Problem solved on [16] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 3 4 5 6 7 8 9 10 to resolve Acethoin T ac3h5ooh but1yne butanoicacid c2h c2h2 c2h2oh c2h3 c2h3cho c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch2 c2h5coch3 c2h5o2 c2h5o2h c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2 c3h6ooh1-2o2 c3h6ooh1-3 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7o c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3 c4h8ooh1-3o2 c4h8ooh1-4o2 c4h8ooh2-3o2 c4h8ooh2-4 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3chcoch3 ch3cho ch3choococh3 ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2ch2co ho2ch2ocho ho2cho hoc2h4cho hoc3h6o2 hoch2cho hoch2o2 hoch2o2h hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al hydroxybutanal ic3h5oh ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7oh ic4h8 ic4h8oh-2o2 ic4h8oh-3o2 ic4h9o2 ic4h9o2h ic4h9oh ic4ketii n2 nc3h7 nc3h7cho nc3h7co nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket23 nc4ket24 o o2 o2c2h4oh o2ch2cho o2ch2och2o2h o2cho oh pc2h4oh pc4h9 pc4h9o2 pc4h9o2h sc2h4oh sc3h5cho sc3h5co sc4h7oh-2ooh-1o2 sc4h7oh-2ooh-3o2 sc4h7oh-2ooh-mo2 sc4h7oh-3ooh-1o2 sc4h7oh-mooh-1o2 sc4h7oh-mooh-2o2 sc4h7oh-mooh-3o2 sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m sc4h8oh-1o2 sc4h8oh-2 sc4h8oh-2o2 sc4h8oh-2o2h sc4h8oh-3o2 sc4h8oh-3o2h sc4h8oh-mo2 sc4h8oh-mo2h sc4h9 sc4h9o2 sc4h9o2h sc4h9oh sc4ohket2-1 sc4ohket2-3 sc4ohket2-m sc4ohketm-2 tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps
plot_comparison(original_speeds, roaming05_speeds)
plt.savefig('flamespeed-butanol-05pc.pdf')
# See how much change when ALPHA = 0.9 (crazy extreme)
roaming90_speeds = find_speeds(alpha=0.9)
plot_comparison(original_speeds, roaming90_speeds)
plt.savefig('flamespeed-heptane-90pc.pdf')