import os
import cantera as ct
import numpy as np
%matplotlib inline
from matplotlib import pyplot as plt
import re
model_name = 'heptane'
fuel = 'NC7H16'
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/heptane.original.cti
# Find the heptane
for species in original.species():
if species.composition == {'C':7, 'H':16}:
print (species.name)
assert species.name == fuel
NC7H16
phi = 1.0
temperature = 298 # 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 = 298 K P = 101325.0 Pa gas: temperature 298 K pressure 101325 Pa density 1.23452 kg/m^3 mean mol. weight 30.1879 amu 1 kg 1 kmol ----------- ------------ enthalpy -1.1715e+05 -3.537e+06 J internal energy -1.9923e+05 -6.014e+06 J entropy 6747 2.037e+05 J/K Gibbs function -2.1278e+06 -6.423e+07 J heat capacity c_p 1049.5 3.168e+04 J/K heat capacity c_v 774.11 2.337e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ O2 0.206147 0.218513 -26.2407 N2 0.775112 0.719281 -23.2878 NC7H16 0.0187406 0.0622065 -131.483 [ +651 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-heptane-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 181 points. Importing datasets: axial velocity radial velocity temperature lambda H H2 O O2 OH H2O N2 HO2 H2O2 AR CO CO2 CH2O HCO HO2CHO O2CHO HOCHO OCHO HOCH2O2H HOCH2O2 OCH2O2H HOCH2O CH3OH CH2OH CH3O CH3O2H CH3O2 CH4 CH3 CH2 CH2(S) C CH C2H6 C2H5 C2H4 C2H3 C2H2 C2H CH3CHO CH3CO CH2CHO CH2CO HCCO HCCOH CH3CO3H CH3CO3 CH3CO2 C2H5OH C2H5O PC2H4OH SC2H4OH O2C2H4OH C2H5O2H C2H5O2 C2H4O2H C2H4O1-2 C2H3O1-2 CH3COCH3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH2O 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 C3H2 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 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 NC5H12 C5H11-1 C5H11-2 C5H11-3 C5H10-1 C5H10-2 C5H81-3 C5H91-3 C5H91-4 C5H91-5 C5H92-4 C5H92-5 C5H9O1-3 C5H9O2-4 C5H11O2H-1 C5H11O2H-2 C5H11O2H-3 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O-1 C5H11O-2 C5H11O-3 C5H10OOH1-2 C5H10OOH1-3 C5H10OOH1-4 C5H10OOH1-5 C5H10OOH2-1 C5H10OOH2-3 C5H10OOH2-4 C5H10OOH2-5 C5H10OOH3-2 C5H10OOH3-1 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OOH1-2O2 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH1-5O2 C5H10OOH2-1O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H10OOH2-5O2 C5H10OOH3-1O2 C5H10OOH3-2O2 NC5KET12 NC5KET13 NC5KET14 NC5KET15 NC5KET21 NC5KET23 NC5KET24 NC5KET25 NC5KET31 NC5KET32 C5H10OH-1 C5H10OH-2 O2C5H10OH-1 O2C5H10OH-2 NC6H14 C6H13-1 C6H13-2 C6H13-3 C6H12-1 C6H12-2 C6H12-3 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H112-5 C6H112-6 C6H113-1 C6H11O1-3 C6H11O2-4 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-3 C6H12O2-4 C6H12O2-5 C6H12O3-4 C6H13O2H-1 C6H13O2H-2 C6H13O2H-3 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H12OOH1-2 C6H12OOH1-3 C6H12OOH1-4 C6H12OOH1-5 C6H12OOH2-1 C6H12OOH2-3 C6H12OOH2-4 C6H12OOH2-5 C6H12OOH2-6 C6H12OOH3-1 C6H12OOH3-2 C6H12OOH3-4 C6H12OOH3-5 C6H12OOH3-6 C6H12OOH1-2O2 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH1-5O2 C6H12OOH2-1O2 C6H12OOH2-3O2 C6H12OOH2-4O2 C6H12OOH2-5O2 C6H12OOH2-6O2 C6H12OOH3-1O2 C6H12OOH3-2O2 C6H12OOH3-4O2 C6H12OOH3-5O2 C6H12OOH3-6O2 NC6KET12 NC6KET13 NC6KET14 NC6KET15 NC6KET21 NC6KET23 NC6KET24 NC6KET25 NC6KET26 NC6KET31 NC6KET32 NC6KET34 NC6KET35 NC6KET36 C6H13O-1 C6H13O-2 C6H13O-3 C6H12OH-1 C6H12OH-2 C6H12OH-3 O2C6H12OH-1 O2C6H12OH-2 O2C6H12OH-3 NC4H9CHO NC4H9CO C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 AC3H5CHO AC3H5CO C2H3CHCHO NC3H7COCH3 NC3H7COCH2 C3H6COCH3-1 C3H6COCH3-2 C3H6COCH3-3 C2H5COC2H5 C2H5COC2H4P C2H5COC2H4S C2H5COC2H3 PC2H4COC2H3 SC2H4COC2H3 NC7H16 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H14-1 C7H14-2 C7H14-3 C7H131-3 C7H131-4 C7H131-5 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-6 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H13O1-3 C7H13O2-4 C7H13O3-5 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 C7H15O-1 C7H15O-2 C7H15O-3 C7H15O-4 C7H14OOH1-2 C7H14OOH1-3 C7H14OOH1-4 C7H14OOH1-5 C7H14OOH2-1 C7H14OOH2-3 C7H14OOH2-4 C7H14OOH2-5 C7H14OOH2-6 C7H14OOH3-1 C7H14OOH3-2 C7H14OOH3-4 C7H14OOH3-5 C7H14OOH3-6 C7H14OOH3-7 C7H14OOH4-1 C7H14OOH4-2 C7H14OOH4-3 C7H14OOH1-2O2 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH1-5O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH3-7O2 C7H14OOH4-1O2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 NC7KET12 NC7KET13 NC7KET14 NC7KET15 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET26 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET37 NC7KET41 NC7KET42 NC7KET43 C7H14OH-1 C7H14OH-2 C7H14OH-3 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 NC5H11CHO NC5H11CO C5H10CHO-1 C5H10CHO-2 C5H10CHO-3 C5H10CHO-4 C5H10CHO-5 C4H7CHO1-4 C4H7CO1-4 C4H6CHO1-43 C4H6CHO1-44 NC4H9COCH3 NC4H9COCH2 C4H8COCH3-1 C4H8COCH3-2 C4H8COCH3-3 C4H8COCH3-4 C4H7OOH1-4 C4H7O1-4 C5H9OOH1-4 C5H9O1-4 C5H9OOH1-5 C5H9O1-5 C6H11OOH1-4 C6H11O1-4 C6H11OOH1-5 C6H11O1-5 C5H91-1 C4H7CHO1-1 C4H7CO1-1 C4H6CHO1-14 C4H6CHO1-13 NC3H7COC2H5 C3H6COC2H5-1 C3H6COC2H5-2 C3H6COC2H5-3 NC3H7COC2H4P NC3H7COC2H4S CHCHCHO C6H101-3 C6H101-4 C6H101-5 C6H102-4 ETES1 MVOX VTHF EDHF ETC6 KES1 C6H111O2H-3 C6H111O2H-4 C6H111O2H-5 C6H111O2H-6 C6H112O2H-4 C6H112O2H-5 C6H112O2H-6 C6H113O2H-2 C6H113O2H-1 NC6D1KET34 NC6D1KET35 NC6D1KET36 NC6D1KET43 NC6D1KET45 NC6D1KET46 NC6D1KET53 NC6D1KET54 NC6D1KET56 NC6D1KET63 NC6D1KET64 NC6D1KET65 NC6D2KET45 NC6D2KET46 NC6D2KET54 NC6D2KET56 NC6D2KET64 NC6D2KET65 NC6D3KET12 NC6D3KET21 C6H112O2-1 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112O2-4 C6H112O2-5 C6H112O2-6 C6H113O2-1 C6H113O2-2 C6H101OOH3-4 C6H101OOH3-5 C6H101OOH3-6 C6H101OOH4-3 C6H101OOH4-5 C6H101OOH4-6 C6H101OOH5-3 C6H101OOH5-4 C6H101OOH5-6 C6H101OOH6-3 C6H101OOH6-4 C6H101OOH6-5 C6H101OOH3-4O2 C6H101OOH3-5O2 C6H101OOH3-6O2 C6H101OOH4-3O2 C6H101OOH4-5O2 C6H101OOH4-6O2 C6H101OOH5-3O2 C6H101OOH5-4O2 C6H101OOH5-6O2 C6H101OOH6-3O2 C6H101OOH6-4O2 C6H101OOH6-5O2 C6H102OOH5-4 C6H103OOH1-2 C6H102OOH4-5 C6H102OOH4-6 C6H102OOH5-6 C6H102OOH6-4 C6H102OOH6-5 C6H103OOH2-1 C6H102OOH4-5O2 C6H102OOH4-6O2 C6H102OOH5-4O2 C6H102OOH5-6O2 C6H102OOH6-4O2 C6H102OOH6-5O2 C6H103OOH2-1O2 C6H103OOH1-2O2 C2H3COC3H7 C5H81-4 C5H91O2-3 C5H91O2-4 C5H91O2-5 C5H81OOH3-4 C5H81OOH3-5 C5H81OOH4-3 C5H81OOH4-5 C5H81OOH5-4 C5H81OOH5-3 C5H92O2-1 C5H81OOH3-4O2 C5H81OOH3-5O2 C5H81OOH4-3O2 C5H81OOH4-5O2 C5H81OOH5-3O2 C5H81OOH5-4O2 NC5D1KET34 NC5D1KET35 NC5D1KET43 NC5D1KET45 NC5D1KET53 NC5D1KET54 CY3C5H8O Flame Speed is: 39.29 cm/s
Compare that with Davis and Law's Figure 3, which reports $S_u^0 \sim 38$ cm/s at "room temperature", 1 atm, $\phi$=1.0.
Also shown are "Bunsen flame results of Gibbs and Calcote [1] and Heimel and Weast [2] and with the tube data of Gerstein et al. [3]. It is noted that there is substantial disagreement in the flame-speed data obtained from these previous experiments."
S.G. Davis, C.K. Law, Laminar flame speeds and oxidation kinetics of iso-octane-air and n-heptane-air flames, Symposium (International) on Combustion, Volume 27, Issue 1, 1998, Pages 521-527, ISSN 0082-0784, http://dx.doi.org/10.1016/S0082-0784(98)80442-6.
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=r'n-$C_{7}H_{16}$')
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=298.,
pressure=101325., # Pascal
fuel = fuel,):
"""
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=298.,
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'] = tuple(grid_size_stats) # a list causes problems later because it's mutable
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/heptane.original.cti
get_flame_speed(cantera_file_path,
phi=1,
temperature=300.,
pressure=101325.,
fuel = fuel,)
T = 300.0 K P = 101325.0 Pa gas: temperature 300 K pressure 101325 Pa density 1.22629 kg/m^3 mean mol. weight 30.1879 amu 1 kg 1 kmol ----------- ------------ enthalpy -1.1505e+05 -3.473e+06 J internal energy -1.9768e+05 -5.968e+06 J entropy 6754 2.039e+05 J/K Gibbs function -2.1413e+06 -6.464e+07 J heat capacity c_p 1050.4 3.171e+04 J/K heat capacity c_v 774.95 2.339e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ O2 0.206147 0.218513 -26.2408 N2 0.775112 0.719281 -23.2879 NC7H16 0.0187406 0.0622065 -130.976 [ +651 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 5.9 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001825 5.151 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 6.85e-06 6.957 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.000117 5.227 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 6 to resolve AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H4S C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6COCH3-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H6CHO1-44 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7O C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OH-1O2 C4H8OH-2O2 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C4H8OOH2-3 C4H8OOH2-3O2 C4H8OOH2-4 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10CHO-1 C5H10CHO-2 C5H10CHO-3 C5H10CHO-4 C5H10CHO-5 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OH-2 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-1O2 C5H10OOH2-3O2 C5H10OOH2-4 C5H10OOH2-4O2 C5H10OOH3-2O2 C5H11-1 C5H11-2 C5H11-3 C5H11O-1 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H11O2H-3 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH4-6O2 C6H101OOH5-3 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H111O2H-5 C6H111O2H-6 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-4 C6H112O2-5 C6H112O2-6 C6H112O2H-4 C6H112O2H-5 C6H113-1 C6H113O2-1 C6H113O2-2 C6H113O2H-1 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-3 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OH-2 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H12OOH2-5O2 C6H12OOH3-5O2 C6H13-1 C6H13-2 C6H13-3 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C6H13O2H-3 C7H131-3 C7H131-4 C7H131-5 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-6 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-1 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O-2 C7H15O-3 C7H15O-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CC4H8O CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2 CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CH2OCHO HO2CHO HOC3H6O2 HOCH2O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H7OH IC4H8 IC4H8O IC4H9 IC4H9O2 IC4H9O2H MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET21 NC5KET23 NC5KET24 NC5KET31 NC5KET32 NC6D1KET46 NC6H14 NC6KET13 NC6KET14 NC6KET24 NC6KET35 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C6H12OH-3 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC3H5CO SC4H8OH SC4H9 SC4H9O2 SC4H9O2H T TC3H6OHCHO TC4H9 TC4H9O2 TC4H9O2H VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.068e-05 5.808 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.602e-06 6.662 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001299 5.167 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5CO C2H5COC2H3 C2H5COC2H4P C2H5COC2H4S C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H6CHO1-44 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7O C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OH-1O2 C4H8OH-2O2 C4H8OOH1-2 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1 C4H8OOH2-1O2 C4H8OOH2-3 C4H8OOH2-3O2 C4H8OOH2-4 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10CHO-1 C5H10CHO-2 C5H10CHO-3 C5H10CHO-4 C5H10CHO-5 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OH-2 C5H10OOH1-2 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4 C5H10OOH1-4O2 C5H10OOH2-1O2 C5H10OOH2-3 C5H10OOH2-3O2 C5H10OOH2-4 C5H10OOH2-4O2 C5H10OOH2-5O2 C5H10OOH3-1O2 C5H10OOH3-2O2 C5H11-1 C5H11-2 C5H11-3 C5H11O-1 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H11O2H-3 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H91-5 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH4-6O2 C6H101OOH5-3 C6H101OOH6-4 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H111O2H-5 C6H111O2H-6 C6H112-4 C6H112-5 C6H112-6 C6H112O2-1 C6H112O2-4 C6H112O2-5 C6H112O2-6 C6H112O2H-4 C6H112O2H-5 C6H112O2H-6 C6H113-1 C6H113O2-1 C6H113O2-2 C6H113O2H-1 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-3 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OH-2 C6H12OH-3 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4 C6H12OOH1-4O2 C6H12OOH2-3O2 C6H12OOH2-4 C6H12OOH2-4O2 C6H12OOH2-5O2 C6H12OOH3-1O2 C6H12OOH3-5O2 C6H13-1 C6H13-2 C6H13-3 C6H13O-1 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C6H13O2H-3 C7H131-3 C7H131-4 C7H131-5 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-6 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-1 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH1-5O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O-2 C7H15O-3 C7H15O-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CC4H8O CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OCHO CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2 CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CH2OCHO HO2CHO HOC3H6O2 HOCH2O HOCH2O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H7OH IC4H8 IC4H8O IC4H9 IC4H9O2 IC4H9O2H MVOX N2 NC3H7 NC3H7CHO NC3H7CO NC3H7COC2H4P NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9CO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET14 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET21 NC5KET23 NC5KET24 NC5KET25 NC5KET31 NC5KET32 NC6D1KET46 NC6D1KET64 NC6H14 NC6KET13 NC6KET14 NC6KET24 NC6KET25 NC6KET31 NC6KET35 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C6H12OH-3 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CH2OCH2O2H O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC3H5CO SC4H8OH SC4H9 SC4H9O2 SC4H9O2H T TC3H6OHCHO TC4H9 TC4H9O2 TC4H9O2H VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.068e-05 5.785 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0004105 4.311 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H4S C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6COC2H5-1 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OH-1O2 C4H8OH-2O2 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C4H8OOH2-3 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10CHO-2 C5H10CHO-3 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OH-2 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-1O2 C5H10OOH2-3O2 C5H10OOH2-4 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O-1 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H11O2H-3 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH5-3 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H111O2H-5 C6H111O2H-6 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-4 C6H112O2-5 C6H112O2H-4 C6H113-1 C6H113O2-1 C6H113O2-2 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H13-1 C6H13-2 C6H13O-1 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-1 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O-2 C7H15O-3 C7H15O-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET23 NC5KET24 NC6H14 NC6KET13 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC4H8OH SC4H9 SC4H9O2 SC4H9O2H T TC4H9 TC4H9O2 VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001139 5.125 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 21 22 to resolve AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6COC2H5-1 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OH-1O2 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C4H8OOH2-3 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OH-2 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O-1 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH5-3 C6H101OOH5-3O2 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H111O2H-5 C6H111O2H-6 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-4 C6H112O2-5 C6H112O2-6 C6H112O2H-4 C6H113-1 C6H113O2-1 C6H113O2-2 C6H113O2H-1 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H12OOH2-5O2 C6H12OOH3-5O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-1 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O-2 C7H15O-3 C7H15O-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H9 IC4H9O2 IO2C4H8OH MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET12 NC4KET13 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET23 NC5KET24 NC6H14 NC6KET13 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C6H12OH-3 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC4H8OH SC4H9 SC4H9O2 SC4H9O2H T TC4H9 TC4H9O2 TC4H9O2H VTHF point 4 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002563 4.771 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 to resolve AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH5-3 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-4 C6H112O2-5 C6H112O2H-4 C6H113-1 C6H113O2-1 C6H113O2-2 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET23 NC5KET24 NC6D1KET35 NC6H14 NC6KET13 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H T TC4H9 TC4H9O2 VTHF 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 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 AC3H5CHO AC3H5OOH C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OH-1 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-5 C6H113O2-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET24 NC6H14 NC6KET13 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H T TC4H9 TC4H9O2 VTHF 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 to resolve AC3H5CHO AC3H5OOH C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHO C2H5COC2H4P C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-3 C4H8O1-4 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OH-1 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112O2-1 C6H112O2-5 C6H113O2-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-3O2 C6H12OOH2-4O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO EDHF ETES1 H H2 H2O2 HCCO HCCOH HCO HO2 HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC5H11CHO NC5H12 NC5KET13 NC5KET24 NC6H14 NC7H16 NC7KET13 NC7KET14 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H TC4H9 TC4H9O2 VTHF ############################################################################## .............................................................................. 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 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 to resolve AC3H5CHO C2H3 C2H5 C2H5CHO C2H5COC2H4P C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H3 C3H4-P C3H5-A C3H5-T C3H5O C3H6 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3O2 C3H8 C4H10 C4H6 C4H71-3 C4H71-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-3 C4H8OOH1-3O2 C4H8OOH2-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10OOH1-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12OOH1-3O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-3 C7H14O1-3 C7H14O1-4 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O3-4 C7H14O3-5 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH2CHO CH3 CH3CHCO CH3COCH2 CH3COCH2O2 CH3O CH3O2 CH3O2H HOC3H6O2 IC3H7 IC3H7O2 IC4H10 IC4H8 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC4KET13 NC5H12 NC5KET13 NC5KET24 NC7H16 NC7KET13 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET42 NC7KET43 O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2C7H14OH-2 O2CHO PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC4H9 SC4H9O2 TC4H9O2 ############################################################################## .............................................................................. 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 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 to resolve C2H5COCH2 C2H5O2 C4H7OOH1-4 C5H11-1 C5H11O2-1 C5H11O2-2 C5H9OOH1-4 C6H13-1 C6H13O2-1 C7H14OOH1-2O2 C7H14OOH1-3O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH3COCH2 IC3H7O2 NC3H7COCH2 NC3H7O2 NC7KET13 NC7KET24 NC7KET35 NC7KET42 O2C6H12OH-1 PC4H9 PC4H9O2 SC4H9 SC4H9O2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [181] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 39.69 cm/s with roaming
0.39692105230252883
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)
T = 300 K P = 101325.0 Pa gas: temperature 300 K pressure 101325 Pa density 1.19939 kg/m^3 mean mol. weight 29.5257 amu 1 kg 1 kmol ----------- ------------ enthalpy -58453 -1.726e+06 J internal energy -1.4293e+05 -4.22e+06 J entropy 6822.1 2.014e+05 J/K Gibbs function -2.1051e+06 -6.215e+07 J heat capacity c_p 1030.7 3.043e+04 J/K heat capacity c_v 749.07 2.212e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ O2 0.208097 0.225528 -26.2314 N2 0.782444 0.742371 -23.2785 NC7H16 0.00945895 0.0321017 -131.66 [ +651 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 4.767 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.001946 3.923 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.01478 3.158 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 AC3H5CHO AC3H5OOH C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H3 C3H4-A C3H4-P C3H5-A C3H5O C3H5OH C3H6 C3H6COC2H5-1 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3O2 C4H8OOH2-3O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OOH1-2O2 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H11-1 C5H11O2-1 C5H11O2-2 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111O2-3 C6H111O2-4 C6H112-4 C6H112O2-1 C6H113O2-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OOH1-2O2 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H13-1 C6H13O2-1 C6H13O2H-1 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH2 CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5OH IC3H7 IC3H7O2 IC3H7O2H IC4H10 IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET24 NC6D1KET35 NC6D1KET46 NC6D1KET64 NC6H14 NC6KET13 NC6KET14 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H T VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002563 3.941 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.006568 2.89 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002192 4.901 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0003121 4.577 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 AC3H5CHO AC3H5OOH C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H3 C3H4-A C3H4-P C3H5-A C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H11-1 C5H11O2-1 C5H11O2-2 C5H11O2H-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-4 C6H112-4 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OOH1-3O2 C6H13O2-1 C6H13O2-2 C6H13O2H-1 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH2 CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H8O MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET13 NC5H11CHO NC5H12 NC5KET13 NC5KET24 NC6D1KET35 NC6H14 NC6KET13 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2C7H14OH-2 O2CHO OCHO OH PC2H4OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H T VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001709 5.301 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0006487 4.088 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 AC3H5CHO AC3H5OOH C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 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 C3H6OOH1-2O2 C3H6OOH1-3O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3O2 C4H8OOH2-3O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H11-1 C5H11O2-1 C5H11O2-2 C5H11O2H-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111O2-4 C6H111O2-5 C6H112-4 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O2-4 C6H12O2-5 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H13O2-1 C6H13O2H-1 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH2 CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET24 NC6H14 NC6KET13 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OH PC2H4OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9O2 T VTHF 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 AC3H5CHO C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COCH2 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 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OOH1-3O2 C5H11O2-1 C5H11O2-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12OOH1-3O2 C6H13O2-1 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH1-2O2 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH2 CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC5H11CHO NC5H12 NC5KET13 NC6H14 NC7H16 NC7KET13 NC7KET14 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2C7H14OH-2 O2CHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9O2 T VTHF 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 45 to resolve AC3H5CHO C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H8 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H11O2-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH1-2O2 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-3O2 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH2 CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC4H10 IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC4KET13 NC5H12 NC5KET13 NC7H16 NC7KET13 NC7KET14 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C6H12OH-1 O2C7H14OH-2 O2CHO OH PC2H4OH PC4H9O2 SC2H4OH SC3H5CHO T 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 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 to resolve AC3H5CHO C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COCH2 C2H5O2 C2H5OH C2H6 C3H3 C3H4-A C3H4-P C3H5-A C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H8 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H12-1 C6H12-2 C6H12-3 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH1-2O2 C7H14OOH1-3O2 C7H14OOH2-3O2 C7H14OOH2-4O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5O2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH2 CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OH CH4 CHCHCHO CO H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC4H10 IC4H7OH IC4H8 N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC5H12 NC7H16 NC7KET13 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET42 O O2 O2C2H4OH O2CHO OH PC2H4OH SC2H4OH SC3H5CHO T 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 38 39 40 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 to resolve AC3H5CHO C2H2 C2H3 C2H3CHO C2H4O1-2 C2H5 C2H5OH C2H6 C3H3 C3H4-A C3H4-P C3H5-A C3H6 C3H6O1-2 C3H8 C4H10 C4H6 C4H6CHO1-14 C4H71-3 C4H71-4 C4H7CHO1-1 C4H8-1 C4H8-2 C5H10-1 C5H10-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H12-1 C6H12-2 C6H12-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H15-1 C7H15-2 C7H15-3 C7H15O2-2 CH2 CH2CHO CH2CO CH3 CH3CHCO CH3CHO CH3COCH2O2 CH3O CH3OH CH4 CO H2O2 HCCO HCO HO2 HOCHO IC3H7 IC4H10 IC4H8 N2 NC3H7 NC7H16 O O2CHO OH SC2H4OH SC3H5CHO ############################################################################## .............................................................................. 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 44 91 92 93 94 95 96 to resolve C3H5-A C4H71-3 C7H132-4 CH3COCH2O2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [159] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 7.12 cm/s with roaming T = 300 K P = 101325.0 Pa gas: temperature 300 K pressure 101325 Pa density 1.21559 kg/m^3 mean mol. weight 29.9245 amu 1 kg 1 kmol ----------- ------------ enthalpy -92841 -2.778e+06 J internal energy -1.7619e+05 -5.273e+06 J entropy 6781 2.029e+05 J/K Gibbs function -2.1271e+06 -6.365e+07 J heat capacity c_p 1042.6 3.12e+04 J/K heat capacity c_v 764.79 2.289e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ O2 0.206922 0.221266 -26.237 N2 0.778029 0.728342 -23.2841 NC7H16 0.0150489 0.0503922 -131.196 [ +651 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.602e-05 5.641 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002737 4.277 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.002078 3.927 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.01578 3.247 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 AC3H5CHO AC3H5OOH C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-3 C3H6COC2H5-1 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3O2 C4H8OOH2-3O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-4O2 C5H11O2-1 C5H11O2-2 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111O2-4 C6H111O2-6 C6H112-4 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H13O2-1 C6H13O2-2 C6H13O2H-1 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H8O IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET24 NC6H14 NC6KET13 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC4H9O2 SC4H9O2H T VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.898e-05 5.977 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 6.082e-05 5.645 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.624e-05 6.386 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001849 5.014 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001756 4.988 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.166e-05 5.493 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 AC3H5CHO AC3H5OOH C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5CO C2H5COC2H3 C2H5COC2H4P C2H5COC2H4S C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6COC2H5-1 C3H6COCH3-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H6CHO1-44 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7O C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OH-1O2 C4H8OH-2O2 C4H8OOH1-2 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C4H8OOH2-3 C4H8OOH2-3O2 C4H8OOH2-4 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10CHO-1 C5H10CHO-2 C5H10CHO-3 C5H10CHO-4 C5H10CHO-5 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OH-2 C5H10OOH1-2 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4 C5H10OOH1-4O2 C5H10OOH2-1O2 C5H10OOH2-3 C5H10OOH2-3O2 C5H10OOH2-4 C5H10OOH2-4O2 C5H10OOH2-5O2 C5H10OOH3-1O2 C5H10OOH3-2O2 C5H11-1 C5H11-2 C5H11O-1 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H11O2H-3 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH4-6O2 C6H101OOH5-3 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H111O2H-5 C6H111O2H-6 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-4 C6H112O2-5 C6H112O2-6 C6H112O2H-4 C6H112O2H-5 C6H112O2H-6 C6H113-1 C6H113O2-1 C6H113O2-2 C6H113O2H-1 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4 C6H12OOH1-4O2 C6H12OOH1-5O2 C6H12OOH2-3O2 C6H12OOH2-4O2 C6H12OOH2-5O2 C6H12OOH3-1O2 C6H12OOH3-2O2 C6H12OOH3-4O2 C6H12OOH3-5O2 C6H13-1 C6H13-2 C6H13-3 C6H13O-1 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C6H13O2H-3 C7H131-3 C7H131-4 C7H131-5 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-6 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-1 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH1-5O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O-2 C7H15O-3 C7H15O-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OCHO CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CHOOCOCH3 CH3CO CH3CO2 CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2 CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CH2OCHO HO2CHO HOC3H6O2 HOCH2O HOCH2O2 HOCHO IC3H5OH IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H8 IC4H9O2 IC4H9O2H MVOX N2 NC3H7 NC3H7CHO NC3H7CO NC3H7COC2H4P NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9CO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET14 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET21 NC5KET23 NC5KET24 NC5KET25 NC5KET31 NC5KET32 NC6D1KET35 NC6D1KET46 NC6D1KET53 NC6D1KET64 NC6H14 NC6KET12 NC6KET13 NC6KET14 NC6KET23 NC6KET24 NC6KET25 NC6KET31 NC6KET35 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C6H12OH-3 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CH2OCH2O2H O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC3H5CO SC4H8OH SC4H9 SC4H9O2 SC4H9O2H T TC4H9O2 TC4H9O2H VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.136e-05 5.568 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 AC3H5CHO AC3H5OOH C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6COC2H5-1 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OH-1O2 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10CHO-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-1O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H10OOH3-2O2 C5H11-1 C5H11-2 C5H11O-1 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H11O2H-3 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH4-6O2 C6H101OOH5-3 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H111O2H-5 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-5 C6H112O2-6 C6H112O2H-4 C6H113-1 C6H113O2-1 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H12OOH2-5O2 C6H13-1 C6H13-2 C6H13O-1 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-1 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH1-5O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O-2 C7H15O-3 C7H15O-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CH2OCHO HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H9O2 IC4H9O2H IO2C4H8OH MVOX N2 NC3H7 NC3H7CHO NC3H7COC2H4P NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET12 NC4KET13 NC4KET14 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET23 NC5KET24 NC5KET31 NC5KET32 NC6D1KET35 NC6D1KET46 NC6H14 NC6KET12 NC6KET13 NC6KET14 NC6KET24 NC6KET25 NC6KET35 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H T TC4H9 TC4H9O2 TC4H9O2H VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002563 4.664 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 AC3H5CHO AC3H5OOH C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-4 C6H112O2-5 C6H112O2H-4 C6H113-1 C6H113O2-1 C6H113O2-2 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H12OOH2-5O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET12 NC4KET13 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET23 NC5KET24 NC6D1KET35 NC6D1KET46 NC6H14 NC6KET13 NC6KET14 NC6KET24 NC6KET25 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C6H12OH-3 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H T TC4H9 TC4H9O2 VTHF 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 AC3H5CHO AC3H5OOH C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112O2-1 C6H112O2-5 C6H112O2H-4 C6H113O2-1 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OH-3 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET24 NC6D1KET35 NC6H14 NC6KET13 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H T TC4H9 TC4H9O2 VTHF 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 AC3H5CHO AC3H5OOH C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OH-1 C5H10OOH1-3O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112O2-1 C6H113O2-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-3O2 C6H12OOH2-4O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET24 NC6H14 NC6KET13 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H T TC4H9 TC4H9O2 VTHF 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 to resolve AC3H5CHO C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHO C2H5COC2H4P C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET13 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-3 C4H8O1-4 C4H8OOH1-3O2 C4H8OOH2-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OOH1-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12OOH1-3O2 C6H13-1 C6H13O2-1 C6H13O2-2 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH2 CH2CHO CH2CO CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OH CH4 CHCHCHO CO EDHF H H2O2 HCCO HCCOH HCO HO2 HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H7 IC3H7O2 IC3H7O2H IC4H10 IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC5H12 NC5KET13 NC5KET24 NC6H14 NC7H16 NC7KET13 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET42 NC7KET43 O O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2C7H14OH-2 O2CHO OH PC2H4OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9 SC4H9O2 ############################################################################## .............................................................................. 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 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 to resolve C2H5 C2H5COCH2 C2H5O2 C2H5OH C3H4-P C3H5-A C4H6 C4H71-3 C4H71-4 C4H7OOH1-4 C4H8-2 C4H8O1-3 C4H8OOH1-3O2 C5H10-2 C5H10OOH1-3O2 C5H11-1 C5H11O2-1 C5H11O2-2 C5H81-3 C5H81-4 C5H91-3 C5H92-4 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12OOH1-3O2 C6H13-1 C6H13O2-1 C6H13O2-2 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H14O1-3 C7H14O1-4 C7H14O2-4 C7H14O2-5 C7H14O3-5 C7H14OOH1-2O2 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH2CHO CH3COCH2 CH3COCH2O2 CH3O CH3O2 HOC3H6O2 IC3H7 IC3H7O2 IC4H10 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC4KET13 NC7KET13 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET42 NC7KET43 O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2C7H14OH-2 PC2H4OH PC4H9 PC4H9O2 SC4H9 SC4H9O2 ############################################################################## .............................................................................. 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 53 54 55 56 57 58 59 60 61 62 to resolve C7H15-1 C7H15-2 C7H15-3 C7H15-4 NC3H7O2 PC4H9O2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [177] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 29.48 cm/s with roaming Found result in cache Flame speed = 39.69 cm/s Resolved on 183 grid points T = 300 K P = 101325.0 Pa gas: temperature 300 K pressure 101325 Pa density 1.23161 kg/m^3 mean mol. weight 30.3189 amu 1 kg 1 kmol ----------- ------------ enthalpy -1.2595e+05 -3.819e+06 J internal energy -2.0822e+05 -6.313e+06 J entropy 6740.7 2.044e+05 J/K Gibbs function -2.1482e+06 -6.513e+07 J heat capacity c_p 1054.2 3.196e+04 J/K heat capacity c_v 779.94 2.365e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ O2 0.205761 0.217162 -26.2426 N2 0.773663 0.714834 -23.2897 NC7H16 0.0205761 0.0680042 -130.883 [ +651 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.602e-05 5.755 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001825 5.53 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 6.85e-06 6.848 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.202e-05 5.353 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H4S C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6COCH3-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H6CHO1-44 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7O C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OH-1O2 C4H8OH-2O2 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1 C4H8OOH2-1O2 C4H8OOH2-3 C4H8OOH2-3O2 C4H8OOH2-4 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10CHO-1 C5H10CHO-2 C5H10CHO-3 C5H10CHO-4 C5H10CHO-5 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OH-2 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-1O2 C5H10OOH2-3 C5H10OOH2-3O2 C5H10OOH2-4 C5H10OOH2-4O2 C5H10OOH3-2O2 C5H11-1 C5H11-2 C5H11-3 C5H11O-1 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H11O2H-3 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH4-6O2 C6H101OOH5-3 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H111O2H-5 C6H111O2H-6 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-4 C6H112O2-5 C6H112O2-6 C6H112O2H-4 C6H112O2H-5 C6H113-1 C6H113O2-1 C6H113O2-2 C6H113O2H-1 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-3 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OH-2 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-3O2 C6H12OOH2-4O2 C6H12OOH2-5O2 C6H12OOH3-5O2 C6H13-1 C6H13-2 C6H13-3 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C6H13O2H-3 C7H131-3 C7H131-4 C7H131-5 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-6 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-1 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O-2 C7H15O-3 C7H15O-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CC4H8O CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2 CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CH2OCHO HO2CHO HOC3H6O2 HOCH2O2 HOCHO IC3H5CHO IC3H5OH IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H7OH IC4H8 IC4H8O IC4H9 IC4H9O2 IC4H9O2H MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET21 NC5KET23 NC5KET24 NC5KET31 NC5KET32 NC6D1KET46 NC6H14 NC6KET13 NC6KET14 NC6KET24 NC6KET25 NC6KET35 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C6H12OH-3 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CH2OCH2O2H O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC3H5CO SC4H8OH SC4H9 SC4H9O2 SC4H9O2H T TC3H6OHCHO TC4H9 TC4H9O2 TC4H9O2H VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.068e-05 5.82 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.14e-05 6.628 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 8.66e-05 5.165 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.00148 3.619 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5CO C2H5COC2H3 C2H5COC2H4P C2H5COC2H4S C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H6CHO1-44 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7O C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OH-1O2 C4H8OH-2O2 C4H8OOH1-2 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1 C4H8OOH2-1O2 C4H8OOH2-3 C4H8OOH2-3O2 C4H8OOH2-4 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10CHO-1 C5H10CHO-2 C5H10CHO-3 C5H10CHO-4 C5H10CHO-5 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OH-2 C5H10OOH1-2 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4 C5H10OOH1-4O2 C5H10OOH2-1O2 C5H10OOH2-3 C5H10OOH2-3O2 C5H10OOH2-4 C5H10OOH2-4O2 C5H10OOH2-5O2 C5H10OOH3-1O2 C5H10OOH3-2O2 C5H11-1 C5H11-2 C5H11-3 C5H11O-1 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H11O2H-3 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H91-5 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH4-6O2 C6H101OOH5-3 C6H101OOH6-4 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H111O2H-5 C6H111O2H-6 C6H112-4 C6H112-5 C6H112-6 C6H112O2-1 C6H112O2-4 C6H112O2-5 C6H112O2-6 C6H112O2H-4 C6H112O2H-5 C6H112O2H-6 C6H113-1 C6H113O2-1 C6H113O2-2 C6H113O2H-1 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-3 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OH-2 C6H12OH-3 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4 C6H12OOH1-4O2 C6H12OOH2-3O2 C6H12OOH2-4 C6H12OOH2-4O2 C6H12OOH2-5O2 C6H12OOH3-1O2 C6H12OOH3-4O2 C6H12OOH3-5O2 C6H13-1 C6H13-2 C6H13-3 C6H13O-1 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C6H13O2H-3 C7H131-3 C7H131-4 C7H131-5 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-6 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-1 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH1-5O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O-2 C7H15O-3 C7H15O-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CC4H8O CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OCHO CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2 CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CH2OCHO HO2CHO HOC3H6O2 HOCH2O HOCH2O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H7OH IC4H8 IC4H8O IC4H9 IC4H9O2 IC4H9O2H MVOX N2 NC3H7 NC3H7CHO NC3H7CO NC3H7COC2H4P NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9CO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET14 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET21 NC5KET23 NC5KET24 NC5KET25 NC5KET31 NC5KET32 NC6D1KET46 NC6D1KET64 NC6H14 NC6KET13 NC6KET14 NC6KET24 NC6KET25 NC6KET31 NC6KET35 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C6H12OH-3 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CH2OCH2O2H O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC3H5CO SC4H8OH SC4H9 SC4H9O2 SC4H9O2H T TC3H6OHCHO TC4H9 TC4H9O2 TC4H9O2H VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.068e-05 5.804 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002737 4.328 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H4S C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6COC2H5-1 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OH-1O2 C4H8OH-2O2 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C4H8OOH2-3 C4H8OOH2-3O2 C4H8OOH2-4 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10CHO-2 C5H10CHO-3 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OH-2 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-1O2 C5H10OOH2-3O2 C5H10OOH2-4 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O-1 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H11O2H-3 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH5-3 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H111O2H-5 C6H111O2H-6 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-4 C6H112O2-5 C6H112O2-6 C6H112O2H-4 C6H113-1 C6H113O2-1 C6H113O2-2 C6H113O2H-1 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H12OOH2-5O2 C6H12OOH3-5O2 C6H13-1 C6H13-2 C6H13O-1 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-1 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O-2 C7H15O-3 C7H15O-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET23 NC5KET24 NC6H14 NC6KET13 NC6KET14 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC4H8OH SC4H9 SC4H9O2 SC4H9O2H T TC4H9 TC4H9O2 VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001139 4.929 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 10 11 12 13 14 15 16 17 18 19 20 22 to resolve AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6COC2H5-1 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7O C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OH-1O2 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C4H8OOH2-3 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OH-2 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-1O2 C5H10OOH2-3O2 C5H10OOH2-4 C5H10OOH2-4O2 C5H10OOH3-2O2 C5H11-1 C5H11-2 C5H11O-1 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH5-3 C6H101OOH5-3O2 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H111O2H-5 C6H111O2H-6 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-4 C6H112O2-5 C6H112O2-6 C6H112O2H-4 C6H113-1 C6H113O2-1 C6H113O2-2 C6H113O2H-1 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H12OOH2-5O2 C6H12OOH3-5O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-1 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O-2 C7H15O-3 C7H15O-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H9 IC4H9O2 IO2C4H8OH MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET12 NC4KET13 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET23 NC5KET24 NC6H14 NC6KET13 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C6H12OH-3 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC4H8OH SC4H9 SC4H9O2 SC4H9O2H T TC4H9 TC4H9O2 TC4H9O2H VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002563 4.777 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 to resolve AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-1O2 C4H8OOH2-3 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O-1 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH3-5O2 C6H101OOH5-3 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-4 C6H112O2-5 C6H112O2H-4 C6H113-1 C6H113O2-1 C6H113O2-2 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O-3 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET23 NC5KET24 NC6D1KET35 NC6H14 NC6KET13 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H T TC4H9 TC4H9O2 VTHF 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 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OH-1 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-4 C6H112O2-5 C6H113-1 C6H113O2-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET24 NC6H14 NC6KET13 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H T TC4H9 TC4H9O2 VTHF 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 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 to resolve AC3H5CHO AC3H5OOH C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHO C2H5COC2H4P C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OH-1 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112O2-1 C6H112O2-5 C6H113O2-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-3O2 C6H12OOH2-4O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO EDHF ETES1 H H2 H2O2 HCCO HCCOH HCO HO2 HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC5H11CHO NC5H12 NC5KET13 NC5KET24 NC6H14 NC7H16 NC7KET13 NC7KET14 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H TC4H9 TC4H9O2 VTHF ############################################################################## .............................................................................. 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 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 AC3H5CHO C2H3 C2H5 C2H5CHO C2H5COC2H4P C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H3 C3H4-A C3H4-P C3H5-A C3H5-T C3H5O C3H6 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3O2 C3H8 C4H10 C4H6 C4H71-3 C4H71-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-3 C4H8OOH1-3O2 C4H8OOH2-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10OOH1-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12OOH1-3O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-3 C7H14O1-3 C7H14O1-4 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH2CHO CH3 CH3CHCO CH3COCH2 CH3COCH2O2 CH3O CH3O2 CH3O2H HOC3H6O2 IC3H7 IC3H7O2 IC4H10 IC4H8 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC4KET13 NC5H12 NC5KET13 NC5KET24 NC7H16 NC7KET13 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET42 NC7KET43 O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2C7H14OH-2 O2CHO PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC4H9 SC4H9O2 TC4H9O2 ############################################################################## .............................................................................. 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 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 to resolve C2H5COCH2 C2H5O2 C4H7OOH1-4 C5H11-1 C5H11O2-1 C5H11O2-2 C5H9OOH1-4 C6H13-1 C6H13O2-1 C7H14OOH1-2O2 C7H14OOH1-3O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH3COCH2 IC3H7O2 NC3H7COCH2 NC3H7O2 NC7KET13 NC7KET24 NC7KET35 NC7KET42 O2C6H12OH-1 PC4H9 PC4H9O2 SC4H9 SC4H9O2 ############################################################################## .............................................................................. 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 68 69 70 to resolve C7H15-3 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [184] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 41.37 cm/s with roaming T = 300 K P = 101325.0 Pa gas: temperature 300 K pressure 101325 Pa density 1.23691 kg/m^3 mean mol. weight 30.4494 amu 1 kg 1 kmol ----------- ------------ enthalpy -1.3672e+05 -4.163e+06 J internal energy -2.1864e+05 -6.657e+06 J entropy 6727.5 2.048e+05 J/K Gibbs function -2.155e+06 -6.562e+07 J heat capacity c_p 1057.9 3.221e+04 J/K heat capacity c_v 784.86 2.39e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ O2 0.205377 0.215828 -26.2445 N2 0.772218 0.710442 -23.2916 NC7H16 0.0224048 0.0737305 -130.798 [ +651 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 5.343 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001825 4.952 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.059e-06 7.019 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.624e-05 5.24 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H4S C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6COC2H5-1 C3H6COCH3-1 C3H6COCH3-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H6CHO1-44 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7O C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OH-1O2 C4H8OH-2O2 C4H8OOH1-2 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1 C4H8OOH2-1O2 C4H8OOH2-3 C4H8OOH2-3O2 C4H8OOH2-4 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10CHO-1 C5H10CHO-2 C5H10CHO-3 C5H10CHO-4 C5H10CHO-5 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OH-2 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-1O2 C5H10OOH2-3 C5H10OOH2-3O2 C5H10OOH2-4 C5H10OOH2-4O2 C5H10OOH3-1O2 C5H10OOH3-2O2 C5H11-1 C5H11-2 C5H11-3 C5H11O-1 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H11O2H-3 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH4-6O2 C6H101OOH5-3 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H111O2H-5 C6H111O2H-6 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-4 C6H112O2-5 C6H112O2-6 C6H112O2H-4 C6H112O2H-5 C6H113-1 C6H113O2-1 C6H113O2-2 C6H113O2H-1 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-3 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OH-2 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-3O2 C6H12OOH2-4O2 C6H12OOH2-5O2 C6H12OOH3-5O2 C6H13-1 C6H13-2 C6H13-3 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C6H13O2H-3 C7H131-3 C7H131-4 C7H131-5 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-6 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-1 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH1-5O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O-2 C7H15O-3 C7H15O-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CC4H8O CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OCHO CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2 CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CH2OCHO HO2CHO HOC3H6O2 HOCH2O2 HOCH2O2H HOCHO IC3H5OH IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H7OH IC4H8 IC4H8O IC4H9 IC4H9O2 IC4H9O2H MVOX N2 NC3H7 NC3H7CHO NC3H7CO NC3H7COC2H4P NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET14 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET21 NC5KET23 NC5KET24 NC5KET25 NC5KET31 NC5KET32 NC6D1KET46 NC6D1KET64 NC6H14 NC6KET13 NC6KET14 NC6KET24 NC6KET25 NC6KET35 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C6H12OH-3 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CH2OCH2O2H O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC3H5CO SC4H8OH SC4H9 SC4H9O2 SC4H9O2H T TC4H9 TC4H9O2 TC4H9O2H VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.068e-05 5.841 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.52e-05 6.2 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001155 5.174 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5CO C2H5COC2H3 C2H5COC2H4P C2H5COC2H4S C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6COC2H5-1 C3H6COCH3-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H6CHO1-44 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7O C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OH-1O2 C4H8OH-2O2 C4H8OOH1-2 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1 C4H8OOH2-1O2 C4H8OOH2-3 C4H8OOH2-3O2 C4H8OOH2-4 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10CHO-1 C5H10CHO-2 C5H10CHO-3 C5H10CHO-4 C5H10CHO-5 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OH-2 C5H10OOH1-2 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4 C5H10OOH1-4O2 C5H10OOH2-1O2 C5H10OOH2-3 C5H10OOH2-3O2 C5H10OOH2-4 C5H10OOH2-4O2 C5H10OOH2-5O2 C5H10OOH3-1O2 C5H10OOH3-2O2 C5H11-1 C5H11-2 C5H11-3 C5H11O-1 C5H11O-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H11O2H-3 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H91-5 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH4-6O2 C6H101OOH5-3 C6H101OOH6-4 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H111O2H-5 C6H111O2H-6 C6H112-4 C6H112-5 C6H112-6 C6H112O2-1 C6H112O2-4 C6H112O2-5 C6H112O2-6 C6H112O2H-4 C6H112O2H-5 C6H112O2H-6 C6H113-1 C6H113O2-1 C6H113O2-2 C6H113O2H-1 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-3 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OH-2 C6H12OH-3 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4 C6H12OOH1-4O2 C6H12OOH2-3O2 C6H12OOH2-4 C6H12OOH2-4O2 C6H12OOH2-5O2 C6H12OOH3-1O2 C6H12OOH3-2O2 C6H12OOH3-4O2 C6H12OOH3-5O2 C6H13-1 C6H13-2 C6H13-3 C6H13O-1 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C6H13O2H-3 C7H131-3 C7H131-4 C7H131-5 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-6 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-1 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH1-5O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O-2 C7H15O-3 C7H15O-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CC4H8O CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OCHO CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2 CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CH2OCHO HO2CHO HOC3H6O2 HOCH2O HOCH2O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O IC3H7O2 IC3H7O2H IC4H10 IC4H7OH IC4H8 IC4H8O IC4H9 IC4H9O2 IC4H9O2H IC4KETII MVOX N2 NC3H7 NC3H7CHO NC3H7CO NC3H7COC2H4P NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9CO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET14 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET21 NC5KET23 NC5KET24 NC5KET25 NC5KET31 NC5KET32 NC6D1KET35 NC6D1KET46 NC6D1KET64 NC6H14 NC6KET12 NC6KET13 NC6KET14 NC6KET24 NC6KET25 NC6KET31 NC6KET35 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C6H12OH-3 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CH2OCH2O2H O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC3H5CO SC4H8OH SC4H9 SC4H9O2 SC4H9O2H T TC3H6OHCHO TC4H9 TC4H9O2 TC4H9O2H VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.068e-05 5.8 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002737 5.034 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H4S C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6COC2H5-1 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OH-1O2 C4H8OH-2O2 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C4H8OOH2-3 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10CHO-2 C5H10CHO-3 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OH-2 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-1O2 C5H10OOH2-3O2 C5H10OOH2-4 C5H10OOH2-4O2 C5H10OOH3-2O2 C5H11-1 C5H11-2 C5H11O-1 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH5-3 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H111O2H-5 C6H111O2H-6 C6H112-4 C6H112O2-1 C6H112O2-4 C6H112O2-5 C6H112O2-6 C6H112O2H-4 C6H113-1 C6H113O2-1 C6H113O2-2 C6H113O2H-1 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H12OOH2-5O2 C6H12OOH3-5O2 C6H13-1 C6H13-2 C6H13O-1 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-1 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O-2 C7H15O-3 C7H15O-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H9O2 IO2C4H8OH MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET23 NC5KET24 NC6H14 NC6KET13 NC6KET14 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC4H8OH SC4H9 SC4H9O2 SC4H9O2H T TC4H9 TC4H9O2 VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001709 4.952 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 22 23 to resolve AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6COC2H5-1 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C4H8OOH2-3 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OH-2 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-1O2 C5H10OOH2-3O2 C5H10OOH2-4 C5H10OOH2-4O2 C5H10OOH3-2O2 C5H11-1 C5H11-2 C5H11O-1 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH4-6O2 C6H101OOH5-3 C6H101OOH5-3O2 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H111O2H-5 C6H111O2H-6 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-4 C6H112O2-5 C6H112O2-6 C6H112O2H-4 C6H113-1 C6H113O2-1 C6H113O2-2 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H12OOH2-5O2 C6H12OOH3-5O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-1 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O-2 C7H15O-3 C7H15O-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H9O2 IC4H9O2H IO2C4H8OH MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET12 NC4KET13 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET23 NC5KET24 NC6D1KET46 NC6H14 NC6KET13 NC6KET14 NC6KET24 NC6KET35 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C6H12OH-3 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H8OH SC4H9 SC4H9O2 SC4H9O2H T TC4H9 TC4H9O2 TC4H9O2H VTHF 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 [51] 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-4 C6H112O2-5 C6H112O2H-4 C6H113-1 C6H113O2-1 C6H113O2-2 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET23 NC5KET24 NC6D1KET35 NC6H14 NC6KET13 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H T TC4H9 TC4H9O2 VTHF 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 40 to resolve AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OH-1 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-5 C6H113O2-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OH-3 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET24 NC6H14 NC6KET13 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H T TC4H9 TC4H9O2 VTHF 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 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 AC3H5CHO AC3H5OOH C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHO C2H5COC2H4P C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-3 C4H8O1-4 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OH-1 C5H10OOH1-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112O2-1 C6H113O2-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-3O2 C6H12OOH2-4O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO EDHF ETES1 H H2 H2O2 HCCO HCCOH HCO HO2 HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC5H12 NC5KET13 NC5KET24 NC6H14 NC7H16 NC7KET13 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET42 NC7KET43 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H TC4H9 TC4H9O2 VTHF ############################################################################## .............................................................................. 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 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 to resolve AC3H5CHO C2H5 C2H5CHO C2H5COC2H4P C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H3 C3H4-A C3H4-P C3H5-A C3H5-T C3H5O C3H6 C3H6OOH1-2O2 C3H8 C4H10 C4H6 C4H71-3 C4H71-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-3 C4H8OOH1-3O2 C4H8OOH2-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10OOH1-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111O2-4 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12OOH1-3O2 C6H13-1 C6H13O2-1 C6H13O2-2 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14O1-3 C7H14O1-4 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O3-4 C7H14O3-5 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH2CHO CH3 CH3CHCO CH3COCH2 CH3COCH2O2 CH3O CH3O2 CH3O2H HOC3H6O2 IC3H7 IC3H7O2 IC4H10 IC4H8 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC4KET13 NC5H12 NC5KET24 NC7H16 NC7KET13 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET42 NC7KET43 O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2C7H14OH-2 O2CHO PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC4H9 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 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 to resolve C2H5COCH2 C2H5O2 C4H7OOH1-4 C5H11-1 C5H11O2-1 C5H11O2-2 C5H9OOH1-4 C6H13O2-1 C7H14OOH1-3O2 C7H14OOH2-3O2 C7H14OOH2-4O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH3COCH2 IC3H7O2 NC3H7O2 NC7KET13 NC7KET24 NC7KET35 NC7KET42 O2C6H12OH-1 PC4H9 PC4H9O2 SC4H9O2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [185] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 39.62 cm/s with roaming T = 300 K P = 101325.0 Pa gas: temperature 300 K pressure 101325 Pa density 1.2422 kg/m^3 mean mol. weight 30.5794 amu 1 kg 1 kmol ----------- ------------ enthalpy -1.4735e+05 -4.506e+06 J internal energy -2.2892e+05 -7e+06 J entropy 6714.5 2.053e+05 J/K Gibbs function -2.1617e+06 -6.61e+07 J heat capacity c_p 1061.6 3.246e+04 J/K heat capacity c_v 789.73 2.415e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ O2 0.204994 0.21451 -26.2464 N2 0.770779 0.706103 -23.2935 NC7H16 0.0242266 0.079387 -130.72 [ +651 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.695e-05 4.838 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001216 5.538 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.608e-06 7.007 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.11e-05 5.959 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0007022 4.6 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H4S C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6COC2H5-1 C3H6COCH3-1 C3H6COCH3-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H6CHO1-44 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7O C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OH-1O2 C4H8OH-2O2 C4H8OOH1-2 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1 C4H8OOH2-1O2 C4H8OOH2-3 C4H8OOH2-3O2 C4H8OOH2-4 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10CHO-1 C5H10CHO-2 C5H10CHO-3 C5H10CHO-4 C5H10CHO-5 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OH-2 C5H10OOH1-2 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4 C5H10OOH1-4O2 C5H10OOH2-1O2 C5H10OOH2-3 C5H10OOH2-3O2 C5H10OOH2-4 C5H10OOH2-4O2 C5H10OOH2-5O2 C5H10OOH3-1O2 C5H10OOH3-2O2 C5H11-1 C5H11-2 C5H11-3 C5H11O-1 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H11O2H-3 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH4-6O2 C6H101OOH5-3 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H111O2H-5 C6H111O2H-6 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-4 C6H112O2-5 C6H112O2-6 C6H112O2H-4 C6H112O2H-5 C6H113-1 C6H113O2-1 C6H113O2-2 C6H113O2H-1 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-3 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OH-2 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4 C6H12OOH1-4O2 C6H12OOH2-3O2 C6H12OOH2-4O2 C6H12OOH2-5O2 C6H12OOH3-1O2 C6H12OOH3-5O2 C6H13-1 C6H13-2 C6H13-3 C6H13O-1 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C6H13O2H-3 C7H131-3 C7H131-4 C7H131-5 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-6 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-1 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH1-5O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O-2 C7H15O-3 C7H15O-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CC4H8O CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OCHO CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2 CH3OCH2O2 CH3OCH2O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CH2OCHO HO2CHO HOC3H6O2 HOCH2O2 HOCH2O2H HOCHO IC3H5OH IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H7OH IC4H8 IC4H8O IC4H9O2 IC4H9O2H IC4KETII MVOX N2 NC3H7 NC3H7CHO NC3H7CO NC3H7COC2H4P NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET14 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET21 NC5KET23 NC5KET24 NC5KET25 NC5KET31 NC5KET32 NC6D1KET35 NC6D1KET46 NC6D1KET64 NC6H14 NC6KET12 NC6KET13 NC6KET14 NC6KET24 NC6KET25 NC6KET31 NC6KET35 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C6H12OH-3 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CH2OCH2O2H O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC3H5CO SC4H8OH SC4H9 SC4H9O2 SC4H9O2H T TC4H9 TC4H9O2 TC4H9O2H VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.068e-05 5.983 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001825 5.378 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.711e-05 6.515 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5CO C2H5COC2H3 C2H5COC2H4P C2H5COC2H4S C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6COC2H5-1 C3H6COCH3-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H6CHO1-44 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7O C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OH-1O2 C4H8OH-2O2 C4H8OOH1-2 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1 C4H8OOH2-1O2 C4H8OOH2-3 C4H8OOH2-3O2 C4H8OOH2-4 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10CHO-1 C5H10CHO-2 C5H10CHO-3 C5H10CHO-4 C5H10CHO-5 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OH-2 C5H10OOH1-2 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4 C5H10OOH1-4O2 C5H10OOH2-1O2 C5H10OOH2-3 C5H10OOH2-3O2 C5H10OOH2-4 C5H10OOH2-4O2 C5H10OOH2-5O2 C5H10OOH3-1O2 C5H10OOH3-2O2 C5H11-1 C5H11-2 C5H11-3 C5H11O-1 C5H11O-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H11O2H-3 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H91-5 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH4-6O2 C6H101OOH5-3 C6H101OOH6-4 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H111O2H-5 C6H111O2H-6 C6H112-4 C6H112-5 C6H112-6 C6H112O2-1 C6H112O2-4 C6H112O2-5 C6H112O2-6 C6H112O2H-4 C6H112O2H-5 C6H112O2H-6 C6H113-1 C6H113O2-1 C6H113O2-2 C6H113O2H-1 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-3 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OH-2 C6H12OOH1-2 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4 C6H12OOH1-4O2 C6H12OOH1-5O2 C6H12OOH2-1O2 C6H12OOH2-3O2 C6H12OOH2-4 C6H12OOH2-4O2 C6H12OOH2-5O2 C6H12OOH3-1O2 C6H12OOH3-2O2 C6H12OOH3-4O2 C6H12OOH3-5O2 C6H13-1 C6H13-2 C6H13-3 C6H13O-1 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C6H13O2H-3 C7H131-3 C7H131-4 C7H131-5 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-6 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-1 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH1-5O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O-2 C7H15O-3 C7H15O-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OCHO CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CHOOCOCH3 CH3CO CH3CO2 CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2 CH3OCH2O2 CH3OCH2O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CH2OCHO HO2CHO HOC3H6O2 HOCH2O HOCH2O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O IC3H7O2 IC3H7O2H IC4H10 IC4H7 IC4H7OH IC4H8 IC4H8O IC4H9O2 IC4H9O2H IC4KETII MVOX N2 NC3H7 NC3H7CHO NC3H7CO NC3H7COC2H4P NC3H7COCH2 NC3H7COCH3 NC3H7O NC3H7O2 NC3H7O2H NC4H9CHO NC4H9CO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET14 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET21 NC5KET23 NC5KET24 NC5KET25 NC5KET31 NC5KET32 NC6D1KET35 NC6D1KET46 NC6D1KET64 NC6H14 NC6KET12 NC6KET13 NC6KET14 NC6KET23 NC6KET24 NC6KET25 NC6KET31 NC6KET35 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C6H12OH-3 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CH2OCH2O2H O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC3H5CO SC4H8OH SC4H9 SC4H9O2 SC4H9O2H T TC4H9 TC4H9O2 TC4H9O2H VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.068e-05 5.873 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6COC2H5-1 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OH-1O2 C4H8OH-2O2 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C4H8OOH2-3 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OH-2 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-1O2 C5H10OOH2-3O2 C5H10OOH2-4 C5H10OOH2-4O2 C5H10OOH3-2O2 C5H11-1 C5H11-2 C5H11O-1 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H11O2H-3 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH5-3 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H111O2H-5 C6H111O2H-6 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-5 C6H112O2-6 C6H112O2H-4 C6H113O2-1 C6H113O2H-1 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H12OOH2-5O2 C6H13-1 C6H13-2 C6H13O-1 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-1 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH1-5O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O-2 C7H15O-3 C7H15O-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CH2OCHO HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H9O2 IC4H9O2H IO2C4H8OH MVOX N2 NC3H7 NC3H7CHO NC3H7COC2H4P NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET12 NC4KET13 NC4KET14 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET23 NC5KET24 NC5KET31 NC5KET32 NC6D1KET46 NC6H14 NC6KET13 NC6KET14 NC6KET24 NC6KET35 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC4H8OH SC4H9 SC4H9O2 SC4H9O2H T TC4H9O2 TC4H9O2H VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001709 4.552 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.002919 4.481 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-3 C3H6COC2H5-1 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O-1 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH5-3 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-4 C6H112O2-5 C6H112O2H-4 C6H113-1 C6H113O2-1 C6H113O2-2 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H12OOH2-5O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O-2 C7H15O-3 C7H15O-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET12 NC4KET13 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET23 NC5KET24 NC6D1KET46 NC6H14 NC6KET13 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H T TC4H9 TC4H9O2 VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0003844 5.219 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OOH1-2O2 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-4 C6H112O2-5 C6H112O2H-4 C6H113O2-1 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OH-3 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET24 NC6H14 NC6KET13 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H T TC4H9 TC4H9O2 VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0003844 4.815 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 44 to resolve AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H4P C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OH-1 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112O2-1 C6H113O2-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-3O2 C6H12OOH2-4O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C7H131-3 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC5H11CHO NC5H12 NC5KET13 NC5KET24 NC6H14 NC6KET13 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H T TC4H9 TC4H9O2 VTHF 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 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 AC3H5CHO C2H C2H2 C2H3 C2H3CHO C2H3CO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHO C2H5COC2H4P C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET13 C4H10 C4H6 C4H6CHO1-14 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-3 C4H8O1-4 C4H8OOH1-3O2 C4H8OOH2-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OH-1 C5H10OOH1-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12OOH1-3O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OH CH4 CHCHCHO EDHF H H2 H2O2 HCCO HCCOH HCO HO2 HOC3H6O2 HOCHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC5H12 NC5KET13 NC5KET24 NC6H14 NC7H16 NC7KET13 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET42 NC7KET43 O O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2C7H14OH-2 O2CHO OH PC2H4OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9 SC4H9O2 ############################################################################## .............................................................................. 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 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 76 77 to resolve AC3H5CHO C2H5 C2H5COCH2 C2H5O2 C2H5OH C3H3 C3H4-A C3H4-P C3H5-A C3H5O C3H6 C3H8 C4H6 C4H71-3 C4H71-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-3 C4H8OOH1-3O2 C5H10-1 C5H10-2 C5H10OOH1-3O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111O2-4 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12OOH1-3O2 C6H13-1 C6H13O2-1 C6H13O2-2 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H14-1 C7H14O1-3 C7H14O1-4 C7H14O2-4 C7H14O2-5 C7H14O3-5 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH2CHO CH3COCH2 CH3COCH2O2 CH3O CH3O2 CH3O2H HOC3H6O2 IC3H7 IC3H7O2 IC4H10 IC4H8 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC7H16 NC7KET13 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET42 NC7KET43 O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2C7H14OH-2 PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC4H9 SC4H9O2 ############################################################################## .............................................................................. 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 45 46 47 49 50 51 52 53 54 55 56 57 58 59 60 61 to resolve C2H5O2 C6H13O2-1 C7H14OOH2-4O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH3COCH2 NC3H7O2 PC4H9 PC4H9O2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [191] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 33.96 cm/s with roaming T = 300 K P = 101325.0 Pa gas: temperature 300 K pressure 101325 Pa density 1.2527 kg/m^3 mean mol. weight 30.8379 amu 1 kg 1 kmol ----------- ------------ enthalpy -1.6824e+05 -5.188e+06 J internal energy -2.4912e+05 -7.682e+06 J entropy 6688.7 2.063e+05 J/K Gibbs function -2.1749e+06 -6.707e+07 J heat capacity c_p 1068.9 3.296e+04 J/K heat capacity c_v 799.28 2.465e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ O2 0.204233 0.211921 -26.2501 N2 0.767917 0.697583 -23.2972 NC7H16 0.02785 0.0904951 -130.58 [ +651 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 4.559 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.001297 4.063 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.002919 3.651 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.01478 4.501 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.1683 3.75 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6COC2H5-1 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10CHO-1 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OOH1-2O2 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11O-1 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112O2-1 C6H113O2-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H13-1 C6H13O2-1 C6H13O2-2 C6H13O2H-1 C6H13O2H-2 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CC4H8O CH CH2 CH2(S) CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H8O IC4H9O2 IC4H9O2H IC4KETII MVOX N2 NC3H7 NC3H7CHO NC3H7COC2H5 NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET23 NC5KET24 NC6D1KET35 NC6D1KET53 NC6D1KET64 NC6H14 NC6KET13 NC6KET14 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H T TC4H9O2 TC4H9O2H VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.797e-05 6.052 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0004325 4.51 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 to resolve AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-3 C3H6COC2H5-1 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OOH1-2O2 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112O2-1 C6H113O2-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H13-1 C6H13O2-1 C6H13O2-2 C6H13O2H-1 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H8O IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET23 NC5KET24 NC6H14 NC6KET13 NC6KET14 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9O2 SC4H9O2H T TC4H9O2 VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.797e-05 5.597 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0009731 4.126 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0009237 4.43 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002923 5.462 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.00111 5.559 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.002809 5.16 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.02133 3.499 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 6 7 8 9 10 11 12 13 14 15 16 17 18 to resolve AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-3 C3H6COC2H5-1 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H10OOH1-2O2 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112O2-1 C6H113O2-1 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OOH1-2O2 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H13-1 C6H13O2-1 C6H13O2-2 C6H13O2H-1 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET12 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET14 NC5KET23 NC5KET24 NC6D1KET35 NC6H14 NC6KET13 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H T TC4H9O2 VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002563 5.031 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.004379 5.311 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 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 to resolve AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OOH1-2O2 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-3O2 C4H8OOH2-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OOH1-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2H-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H112-4 C6H112O2-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O2-4 C6H12O2-5 C6H12OOH1-3O2 C6H13-1 C6H13O2-1 C6H13O2-2 C7H131-3 C7H131-7 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH1-2O2 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET24 NC6H14 NC6KET13 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2C7H14OH-2 O2CHO OCHO OH PC2H4OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H T VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0003844 4.971 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 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 to resolve AC3H5CHO C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H4P C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 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 C4H10 C4H6 C4H6CHO1-14 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OOH1-3O2 C5H11-1 C5H11O2-1 C5H11O2-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111O2-4 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12OOH1-3O2 C6H13O2-1 C6H13O2-2 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC5H11CHO NC5H12 NC5KET13 NC5KET24 NC6H14 NC7H16 NC7KET13 NC7KET14 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2C7H14OH-2 O2CHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 T VTHF 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 55 62 to resolve AC3H5CHO C2H C2H2 C2H3 C2H3CHO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHO C2H5COC2H4P C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H8 C3KET13 C4H10 C4H6 C4H6CHO1-14 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8OOH1-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10OOH1-3O2 C5H11-1 C5H11O2-1 C5H11O2-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H13O2-1 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH1-2O2 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-3O2 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH2 CH2(S) CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OH CH4 CHCHCHO H H2 H2O2 HCCO HCCOH HCO HO2 HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC4KET13 NC5H12 NC6H14 NC7H16 NC7KET13 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET42 NC7KET43 O O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2CHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9O2 ############################################################################## .............................................................................. 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 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 to resolve AC3H5CHO C2H4 C2H5 C2H5COCH2 C2H5O2 C2H5OH C2H6 C3H3 C3H4-A C3H4-P C3H5-A C3H6 C3H6O1-2 C3H8 C4H6 C4H71-3 C4H71-4 C4H7OOH1-4 C4H8-1 C4H8-2 C5H10-1 C5H10-2 C5H11O2-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-5 C5H9OOH1-4 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H12-1 C6H12-2 C6H12-3 C6H13O2-1 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-3 C7H14O1-4 C7H14O2-4 C7H14O2-5 C7H14O3-5 C7H14OOH1-2O2 C7H14OOH1-3O2 C7H14OOH2-3O2 C7H14OOH2-4O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5O2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH2CO CH3CHCO CH3COCH2 CH3COCH2O2 CH3O CH3O2 CH3O2H HCCO HCO IC3H7 IC4H8 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC5H12 NC7H16 NC7KET13 NC7KET24 NC7KET25 NC7KET31 NC7KET35 NC7KET36 NC7KET42 O2C2H4OH PC4H9 PC4H9O2 SC2H4OH SC4H9O2 ############################################################################## .............................................................................. 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 44 45 46 47 to resolve C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [159] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 16.24 cm/s with roaming T = 300 K P = 101325.0 Pa gas: temperature 300 K pressure 101325 Pa density 1.27862 kg/m^3 mean mol. weight 31.4759 amu 1 kg 1 kmol ----------- ------------ enthalpy -2.1831e+05 -6.871e+06 J internal energy -2.9755e+05 -9.366e+06 J entropy 6626.5 2.086e+05 J/K Gibbs function -2.2062e+06 -6.944e+07 J heat capacity c_p 1086.3 3.419e+04 J/K heat capacity c_v 822.18 2.588e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ O2 0.202355 0.205716 -26.2593 N2 0.760854 0.677157 -23.3064 NC7H16 0.0367918 0.117127 -130.302 [ +651 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 4.37 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0005767 4.446 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.00146 4.423 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.001847 3.747 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.006235 4.657 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.02104 4.647 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 AC3H5CHO AC3H5OOH C2H C2H2 C2H3 C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H4S C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6COC2H5-1 C3H6COCH3-1 C3H6COCH3-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10CHO-1 C5H10CHO-2 C5H10CHO-3 C5H10CHO-4 C5H10CHO-5 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OOH1-2O2 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-1O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O-1 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H11O2H-3 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH4-6O2 C6H101OOH5-3O2 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H112-4 C6H112O2-1 C6H112O2-5 C6H112O2H-4 C6H113O2-1 C6H113O2H-2 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OOH1-2O2 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-3O2 C6H12OOH2-4O2 C6H12OOH2-5O2 C6H13-1 C6H13O-1 C6H13O2-1 C6H13O2-2 C6H13O2H-1 C6H13O2H-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH1-5O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O-2 C7H15O-3 C7H15O-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CC4H8O CH2 CH2(S) CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CH2OCHO HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H7 IC4H7OH IC4H8 IC4H8O IC4H9O2 IC4H9O2H IC4KETII MVOX N2 NC3H7 NC3H7CHO NC3H7COC2H4P NC3H7COC2H5 NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET14 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET21 NC5KET23 NC5KET24 NC5KET25 NC5KET31 NC5KET32 NC6D1KET35 NC6D1KET36 NC6D1KET46 NC6D1KET53 NC6D1KET64 NC6H14 NC6KET12 NC6KET13 NC6KET14 NC6KET23 NC6KET24 NC6KET25 NC6KET35 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H T TC4H9O2 TC4H9O2H VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002563 4.682 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.006568 4.504 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.1122 3.789 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 AC3H5CHO AC3H5OOH C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-3 C3H6COC2H5-1 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OOH1-2O2 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-4O2 C5H11-1 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111O2-4 C6H111O2-6 C6H113O2-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OOH1-2O2 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H13-1 C6H13O2-1 C6H13O2-2 C6H13O2H-1 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH2 CH2(S) CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H8O IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET14 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET23 NC5KET24 NC6D1KET35 NC6D1KET46 NC6D1KET64 NC6H14 NC6KET12 NC6KET13 NC6KET14 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9O2 SC4H9O2H T VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002563 4.468 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.006568 3.873 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0187 4.128 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.2131 1.859 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 3 4 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 to resolve AC3H5CHO AC3H5OOH C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6COC2H5-1 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OOH1-2O2 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11O2-1 C5H11O2-2 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112O2-1 C6H113O2-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OOH1-2O2 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H13-1 C6H13O2-1 C6H13O2-2 C6H13O2H-1 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH2 CH2(S) CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H8O IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET14 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET23 NC5KET24 NC6D1KET35 NC6D1KET46 NC6D1KET64 NC6H14 NC6KET12 NC6KET13 NC6KET14 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9O2 SC4H9O2H T TC4H9O2 VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0003844 3.761 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.009853 3.622 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.1683 2.915 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 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 36 37 38 39 40 41 42 43 44 45 to resolve AC3H5CHO AC3H5OOH C2H C2H2 C2H3 C2H3CHO C2H3CO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-3 C3H6COC2H5-1 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3O2 C4H8OOH2-3O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OOH1-2O2 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-4O2 C5H11-1 C5H11O2-1 C5H11O2-2 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H113O2-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OOH1-2O2 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H13-1 C6H13O2-1 C6H13O2-2 C6H13O2H-1 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH2 CH2(S) CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET23 NC5KET24 NC6H14 NC6KET13 NC6KET14 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9O2 SC4H9O2H T VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0003844 4.248 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 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 to resolve AC3H5CHO AC3H5OOH C2H2 C2H3 C2H3CHO C2H3CO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H3 C3H4-A C3H4-P C3H5-A C3H5O C3H5OH C3H6 C3H6CHO-3 C3H6O1-2 C3H6O1-3 C3H6OOH1-2O2 C3H6OOH1-3O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3O2 C4H8OOH2-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OOH1-2O2 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-4O2 C5H11-1 C5H11O2-1 C5H11O2-2 C5H11O2H-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111O2-4 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12OOH1-2O2 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H13O2-1 C6H13O2H-1 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH2 CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H6CO IC3H7 IC3H7O2 IC3H7O2H IC4H10 IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET12 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET14 NC5KET24 NC6H14 NC6KET13 NC6KET14 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OH PC2H4OH PC4H9 PC4H9O2 PC4H9O2H SC3H5CHO SC4H9O2 SC4H9O2H T VTHF 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 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 to resolve AC3H5CHO C2H3 C2H3CHO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5COC2H4P C2H5COCH2 C2H5O2 C2H5OH C2H6 C3H4-A C3H4-P C3H5-A C3H6 C3H6O1-2 C3H6O1-3 C3H8 C3KET13 C4H10 C4H6 C4H71-3 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8OOH1-3O2 C5H10-1 C5H10-2 C5H10OOH1-3O2 C5H11O2-1 C5H11O2-2 C5H81-3 C5H81-4 C5H9OOH1-4 C6H101-3 C6H101-4 C6H101-5 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12OOH1-3O2 C6H13O2-1 C7H132-4 C7H133-1 C7H133-5 C7H14-1 C7H14OH-2 C7H14OOH1-2O2 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH2 CH2CHO CH2CO CH3 CH3CHCO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3O CH3O2 CH4 H HCCO HCO HO2 HOC3H6O2 IC3H5CHO IC3H7 IC3H7O2 IC4H10 IC4H7 IC4H8 NC3H7 NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC4KET13 NC5H12 NC5KET13 NC5KET24 NC6KET13 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2C7H14OH-2 OH PC2H4OH PC4H9O2 SC3H5CHO SC4H9O2 ############################################################################## .............................................................................. 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 54 55 56 57 58 61 62 102 103 104 105 106 107 108 109 110 111 to resolve C2H5 C3H5-A C4H71-3 C6H101-3 C6H101-4 C6H101-5 C6H12-1 C7H132-4 C7H133-5 CH3COCH2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [185] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 4.82 cm/s with roaming T = 600 K P = 101325.0 Pa gas: temperature 600 K pressure 101325 Pa density 0.599696 kg/m^3 mean mol. weight 29.5257 amu 1 kg 1 kmol ----------- ------------ enthalpy 2.6308e+05 7.768e+06 J internal energy 94121 2.779e+06 J entropy 7561.7 2.233e+05 J/K Gibbs function -4.274e+06 -1.262e+08 J heat capacity c_p 1114.5 3.291e+04 J/K heat capacity c_v 832.92 2.459e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ O2 0.208097 0.225528 -26.9416 N2 0.782444 0.742371 -23.9703 NC7H16 0.00945895 0.0321017 -98.712 [ +651 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 4.716 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0007298 4.492 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.001386 4.431 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.02367 1.452 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 AC3H5CHO AC3H5OOH C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H4S C2H5COC2H5 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 C3H6COC2H5-1 C3H6COCH3-1 C3H6COCH3-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 C4H8COCH3-1 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10CHO-2 C5H10CHO-3 C5H10CHO-5 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OOH1-2O2 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11O2-1 C5H11O2-2 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H113O2-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OOH1-2O2 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H13O2-1 C6H13O2H-1 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH2 CH2CH2CHO CH2CHO CH2CO CH2O CH3 CH3CHCO CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCH2O2H HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET14 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET23 NC5KET24 NC6D1KET35 NC6D1KET46 NC6H14 NC6KET13 NC6KET14 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC4H9O2 SC4H9O2H T VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001139 5.274 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.041e-05 6.32 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0003464 4.603 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.005918 3.139 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 AC3H5CHO AC3H5OOH C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H4S C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 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 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10CHO-2 C5H10CHO-3 C5H10CHO-5 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112O2-1 C6H113O2-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H13-1 C6H13O2-1 C6H13O2-2 C6H13O2H-1 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH1-5O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH2 CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COC2H4P NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET14 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET23 NC5KET24 NC6D1KET35 NC6H14 NC6KET12 NC6KET13 NC6KET14 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H T VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001139 5.164 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.002919 3.384 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 AC3H5CHO AC3H5OOH C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3O2 C4H8OOH2-3O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OOH1-3O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2H-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-4 C6H112-4 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O2-4 C6H12O2-5 C6H12OOH1-3O2 C6H13-1 C6H13O2-1 C7H131-3 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET24 NC6H14 NC6KET13 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 T VTHF point 1 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 AC3H5CHO AC3H5OOH C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H8 C3KET12 C3KET13 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OOH1-3O2 C5H11-1 C5H11O2-1 C5H11O2-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-4 C6H112-4 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O2-5 C6H12OOH1-3O2 C6H13O2-1 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH1-2O2 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC4KET13 NC5H11CHO NC5H12 NC5KET13 NC6H14 NC7H16 NC7KET13 NC7KET14 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2C7H14OH-2 O2CHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 T VTHF 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 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 38 39 to resolve AC3H5CHO C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H8 C3KET13 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H11-1 C5H11O2-1 C5H11O2-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H13O2-1 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH1-2O2 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-3O2 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC4KET13 NC5H11CHO NC5H12 NC6H14 NC7H16 NC7KET13 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C6H12OH-1 O2C7H14OH-2 O2CHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9O2 T VTHF 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 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 AC3H5CHO C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHO C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H8 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H11O2-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH1-3O2 C7H14OOH2-3O2 C7H14OOH2-4O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5O2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH2 CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OH CH4 CHCHCHO CO EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC5H12 NC6H14 NC7H16 NC7KET13 NC7KET24 NC7KET25 NC7KET31 NC7KET35 NC7KET36 NC7KET42 O O2 O2C2H4OH O2CHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO T 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 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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 AC3H5CHO C2H2 C2H3 C2H3CHO C2H4 C2H5 C2H5COCH2 C2H5O2 C2H5OH C2H6 C3H3 C3H4-A C3H4-P C3H5-A C3H6 C3H8 C4H10 C4H6 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C5H10-1 C5H10-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H12-1 C6H12-2 C6H12-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14OOH1-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH2 CH2CHO CH2CO CH3 CH3CHCO CH3CHO CH3COCH2O2 CH3O2 CH3OH CH4 HCCO HCO HO2 HOCHO IC3H7 IC4H10 IC4H8 NC3H7 NC3H7O2 NC5H12 NC7H16 NC7KET24 NC7KET35 NC7KET42 O2CHO PC4H9O2 SC2H4OH SC3H5CHO ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [157] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 44.26 cm/s with roaming T = 600 K P = 101325.0 Pa gas: temperature 600 K pressure 101325 Pa density 0.607797 kg/m^3 mean mol. weight 29.9245 amu 1 kg 1 kmol ----------- ------------ enthalpy 2.3564e+05 7.052e+06 J internal energy 68936 2.063e+06 J entropy 7535.8 2.255e+05 J/K Gibbs function -4.2858e+06 -1.283e+08 J heat capacity c_p 1147.3 3.433e+04 J/K heat capacity c_v 869.45 2.602e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ O2 0.206922 0.221266 -26.9472 N2 0.778029 0.728342 -23.976 NC7H16 0.0150489 0.0503922 -98.2477 [ +651 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.602e-05 5.875 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.711e-05 6.275 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0004384 4.464 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.00749 1.953 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H4S C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6COC2H5-1 C3H6COCH3-1 C3H6COCH3-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10CHO-1 C5H10CHO-2 C5H10CHO-3 C5H10CHO-4 C5H10CHO-5 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH4-6O2 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2H-4 C6H113-1 C6H113O2-1 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C6H13O2H-1 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH1-5O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CC4H8O CH CH2 CH2(S) CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CH2OCHO HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H8O IC4H8OOH-IO2 IC4H9O2 IC4H9O2H IC4KETII IO2C4H8OH MVOX N2 NC3H7 NC3H7CHO NC3H7COC2H4P NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET14 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET21 NC5KET23 NC5KET24 NC5KET31 NC5KET32 NC6D1KET35 NC6D1KET46 NC6D1KET64 NC6H14 NC6KET12 NC6KET13 NC6KET14 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC4H8OH SC4H9 SC4H9O2 SC4H9O2H T TC3H6OHCHO TC4H9 TC4H9O2 TC4H9O2H VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.797e-05 5.699 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0009731 3.896 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OH-2 C5H10OOH1-2O2 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11-3 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112-5 C6H112-6 C6H112O2-1 C6H112O2-4 C6H112O2-5 C6H112O2H-4 C6H113-1 C6H113O2-1 C6H113O2-2 C6H113O2H-2 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H13-1 C6H13-2 C6H13-3 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-1 C7H14OH-2 C7H14OH-3 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CC4H8O CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H8O IC4H9 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET14 NC5KET23 NC5KET24 NC6D1KET35 NC6D1KET46 NC6H14 NC6KET13 NC6KET14 NC6KET24 NC6KET25 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC4H8OH SC4H9 SC4H9O2 SC4H9O2H T TC3H6CHO TC3H6OHCHO TC4H9 TC4H9O2 VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.695e-05 5.407 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 15 to resolve AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OH-2 C5H10OOH1-2O2 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-1O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11-3 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH4-6O2 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112-5 C6H112-6 C6H112O2-1 C6H112O2-4 C6H112O2-5 C6H112O2H-4 C6H113-1 C6H113O2-1 C6H113O2-2 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OH-2 C6H12OH-3 C6H12OOH1-2O2 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-3O2 C6H12OOH2-4O2 C6H12OOH2-5O2 C6H13-1 C6H13-2 C6H13-3 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-1 C7H14OH-2 C7H14OH-3 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH1-5O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CC4H8O CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H8O IC4H9 IC4H9O2 IO2C4H8OH MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET14 NC5KET23 NC5KET24 NC6D1KET35 NC6D1KET36 NC6D1KET46 NC6H14 NC6KET13 NC6KET14 NC6KET24 NC6KET25 NC6KET35 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C6H12OH-3 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H8OH SC4H9 SC4H9O2 SC4H9O2H T TC3H6CHO TC3H6OHCHO TC4H9 TC4H9O2 TC4H9O2H VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002563 4.98 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 7 8 9 10 11 12 13 14 15 16 17 18 20 21 to resolve AC3H5CHO AC3H5OOH C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-5 C6H113-1 C6H113O2-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C6H13O2-3 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET23 NC5KET24 NC6D1KET35 NC6H14 NC6KET13 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H T TC4H9 TC4H9O2 VTHF u ############################################################################## .............................................................................. 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 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 to resolve AC3H5CHO AC3H5OOH C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-5 C6H113-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-3O2 C6H12OOH2-4O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET24 NC6H14 NC6KET13 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H T TC4H9 TC4H9O2 VTHF 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 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 AC3H5CHO AC3H5OOH C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OH-1 C5H10OOH1-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O2-4 C6H12O2-5 C6H12OOH1-3O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC5H11CHO NC5H12 NC5KET13 NC5KET24 NC6H14 NC7H16 NC7KET13 NC7KET14 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 T TC4H9 TC4H9O2 VTHF u ############################################################################## .............................................................................. 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 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 to resolve AC3H5CHO C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHO C2H5COC2H4P C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OOH1-2O2 C3H8 C3KET13 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-3 C4H8O1-4 C4H8OOH1-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OOH1-3O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-4 C6H112-4 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12OOH1-3O2 C6H13-1 C6H13O2-1 C6H13O2-2 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO EDHF ETES1 H H2 H2O2 HCCO HCCOH HCO HO2 HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC4KET13 NC5H12 NC5KET13 NC5KET24 NC6H14 NC7H16 NC7KET13 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET42 NC7KET43 O O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2C7H14OH-2 O2CHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 VTHF ############################################################################## .............................................................................. 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 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 63 64 65 66 67 68 69 to resolve AC3H5CHO C2H2 C2H3 C2H5 C2H5COCH2 C2H5O2 C2H5OH C2H6 C3H3 C3H4-A C3H4-P C3H5-A C3H5-T C3H6 C3H8 C4H10 C4H6 C4H71-3 C4H71-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-3 C4H8OOH1-3O2 C5H10-1 C5H10-2 C5H10OOH1-3O2 C5H11-1 C5H11O2-1 C5H11O2-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-4 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H13-1 C6H13O2-1 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14O2-4 C7H14O3-5 C7H14OOH1-2O2 C7H14OOH1-3O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH2 CH2CHO CH3 CH3CHCO CH3COCH2 CH3COCH2O2 CH3O CH3O2 CH3O2H CH3OH HCCO HCO IC3H7 IC3H7O2 IC4H10 IC4H8 NC3H7 NC3H7COCH2 NC3H7O2 NC5H12 NC7H16 NC7KET13 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET35 NC7KET36 NC7KET42 O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2CHO PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC4H9 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 45 46 47 48 49 50 51 52 53 54 to resolve C7H15-2 C7H15-3 C7H15-4 NC3H7O2 PC4H9O2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [170] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 108.63 cm/s with roaming T = 600 K P = 101325.0 Pa gas: temperature 600 K pressure 101325 Pa density 0.613147 kg/m^3 mean mol. weight 30.1879 amu 1 kg 1 kmol ----------- ------------ enthalpy 2.1792e+05 6.579e+06 J internal energy 52669 1.59e+06 J entropy 7518.7 2.27e+05 J/K Gibbs function -4.2933e+06 -1.296e+08 J heat capacity c_p 1168.5 3.527e+04 J/K heat capacity c_v 893.05 2.696e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ O2 0.206147 0.218513 -26.951 N2 0.775112 0.719281 -23.9797 NC7H16 0.0187406 0.0622065 -98.0283 [ +651 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 6.322 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.352e-05 6.202 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0003464 4.52 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.003945 2.121 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H4S C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6COC2H5-1 C3H6COCH3-1 C3H6COCH3-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10CHO-1 C5H10CHO-2 C5H10CHO-3 C5H10CHO-4 C5H10CHO-5 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-1O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH4-6O2 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-5 C6H112O2H-4 C6H113-1 C6H113O2-1 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH1-5O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CC4H8O CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CH2OCHO HO2CHO HOC3H6O2 HOCH2O2H HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H8O IC4H8OOH-IO2 IC4H9O2 IC4H9O2H IC4KETII IO2C4H8OH MVOX N2 NC3H7 NC3H7CHO NC3H7COC2H4P NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET14 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET21 NC5KET23 NC5KET24 NC5KET31 NC5KET32 NC6D1KET35 NC6D1KET46 NC6D1KET64 NC6H14 NC6KET12 NC6KET13 NC6KET14 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC4H8OH SC4H9 SC4H9O2 SC4H9O2H T TC3H6OHCHO TC4H9 TC4H9O2 TC4H9O2H VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 9.492e-06 6.091 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001622 5.007 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.004157 2.809 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OH-2 C5H10OOH1-2O2 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11-3 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112-5 C6H112-6 C6H112O2-1 C6H112O2-4 C6H112O2-5 C6H112O2H-4 C6H113-1 C6H113O2-1 C6H113O2-2 C6H113O2H-2 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H12OOH2-5O2 C6H13-1 C6H13-2 C6H13-3 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OH-3 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CC4H8O CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H8O IC4H9 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET14 NC5KET23 NC5KET24 NC6D1KET35 NC6D1KET46 NC6H14 NC6KET13 NC6KET14 NC6KET24 NC6KET25 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC4H8OH SC4H9 SC4H9O2 SC4H9O2H T TC3H6CHO TC3H6OHCHO TC4H9 TC4H9O2 TC4H9O2H VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.848e-05 5.784 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OH-2 C5H10OOH1-2O2 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-1O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11-3 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H91-5 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH4-6O2 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112-5 C6H112-6 C6H112O2-1 C6H112O2-4 C6H112O2-5 C6H112O2-6 C6H112O2H-4 C6H113-1 C6H113O2-1 C6H113O2-2 C6H113O2H-2 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-3O2 C6H12OOH2-4O2 C6H12OOH2-5O2 C6H12OOH3-5O2 C6H13-1 C6H13-2 C6H13-3 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-1 C7H14OH-2 C7H14OH-3 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH1-5O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CC4H8O CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H8O IC4H9 IC4H9O2 IO2C4H8OH MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET14 NC5KET23 NC5KET24 NC6D1KET35 NC6D1KET46 NC6H14 NC6KET13 NC6KET14 NC6KET24 NC6KET25 NC6KET35 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C6H12OH-3 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H8OH SC4H9 SC4H9O2 SC4H9O2H T TC3H6CHO TC3H6OHCHO TC4H9 TC4H9O2 TC4H9O2H VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001709 5.069 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 8 9 10 11 12 13 14 15 16 17 20 to resolve AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11-3 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-5 C6H112O2H-4 C6H113-1 C6H113O2-1 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H13-1 C6H13-2 C6H13-3 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET12 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET14 NC5KET23 NC5KET24 NC6D1KET35 NC6H14 NC6KET13 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C6H12OH-3 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H8OH SC4H9 SC4H9O2 SC4H9O2H T TC4H9 TC4H9O2 VTHF u ############################################################################## .............................................................................. 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 10 11 12 13 14 15 16 17 18 19 20 21 22 23 to resolve AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H91-5 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-5 C6H113-1 C6H113O2-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-1 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET24 NC6H14 NC6KET13 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H T TC4H9 TC4H9O2 VTHF 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 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 to resolve AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OH-1 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112-5 C6H112O2-5 C6H113-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-3O2 C6H12OOH2-4O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OH-3 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC5H11CHO NC5H12 NC5KET13 NC5KET24 NC6H14 NC6KET13 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9 SC4H9O2 T TC4H9 TC4H9O2 VTHF 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 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 AC3H5CHO AC3H5OOH C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHO C2H5COC2H4P C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3O2 C3H8 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OH-1 C5H10OOH1-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12OOH1-3O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C7H131-3 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO EDHF ETES1 H H2 H2O2 HCCO HCCOH HCO HO2 HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC5H11CHO NC5H12 NC5KET13 NC5KET24 NC6H14 NC7H16 NC7KET13 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET42 NC7KET43 O O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2C7H14OH-2 O2CHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 TC4H9 TC4H9O2 VTHF ############################################################################## .............................................................................. 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 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 63 64 65 to resolve AC3H5CHO C2H C2H2 C2H3 C2H3CHO C2H4 C2H5 C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H6 C3H6O1-2 C3H6O1-3 C3H8 C4H10 C4H6 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-3 C4H8OOH1-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10OOH1-3O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111O2-4 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12OOH1-3O2 C6H13-1 C6H13O2-1 C6H13O2-2 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-3 C7H14O1-4 C7H14O2-4 C7H14O2-5 C7H14O3-5 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-2 C7H15O2H-3 CH2 CH2CHO CH3 CH3CHCO CH3CHO CH3COCH2 CH3COCH2O2 CH3O CH3O2 CH3O2H CH3OH CH4 HCCO HCCOH HCO HOC3H6O2 HOCHO IC3H5OH IC3H7 IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC4KET13 NC5H12 NC6H14 NC7H16 NC7KET13 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET42 NC7KET43 O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2C7H14OH-2 O2CHO PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC4H9 SC4H9O2 ############################################################################## .............................................................................. 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 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 61 62 74 75 76 to resolve C2H5COCH2 C2H5O2 C4H71-3 C5H11-1 C5H11O2-1 C5H11O2-2 C5H9OOH1-4 C6H13O2-1 C7H14OOH1-3O2 C7H14OOH2-4O2 C7H14OOH3-5O2 C7H14OOH4-2O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH3COCH2 IC3H7 IC3H7O2 NC3H7O2 NC7KET24 NC7KET35 NC7KET42 PC4H9 PC4H9O2 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: 133.41 cm/s with roaming T = 600 K P = 101325.0 Pa gas: temperature 600 K pressure 101325 Pa density 0.615807 kg/m^3 mean mol. weight 30.3189 amu 1 kg 1 kmol ----------- ------------ enthalpy 2.0923e+05 6.344e+06 J internal energy 44686 1.355e+06 J entropy 7510.2 2.277e+05 J/K Gibbs function -4.2969e+06 -1.303e+08 J heat capacity c_p 1178.9 3.574e+04 J/K heat capacity c_v 904.63 2.743e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ O2 0.205761 0.217162 -26.9529 N2 0.773663 0.714834 -23.9816 NC7H16 0.0205761 0.0680042 -97.9349 [ +651 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 6.369 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.52e-05 6.21 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0003897 4.396 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.006658 2.42 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H4S C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6COC2H5-1 C3H6COCH3-1 C3H6COCH3-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10CHO-1 C5H10CHO-2 C5H10CHO-3 C5H10CHO-4 C5H10CHO-5 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-1O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O-1 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H11O2H-3 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH4-6O2 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-5 C6H112O2H-4 C6H113-1 C6H113O2-1 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH1-5O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CC4H8O CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CH2OCHO HO2CHO HOC3H6O2 HOCH2O2 HOCH2O2H HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H8O IC4H8OOH-IO2 IC4H9O2 IC4H9O2H IC4KETII IO2C4H8OH MVOX N2 NC3H7 NC3H7CHO NC3H7COC2H4P NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET14 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET21 NC5KET23 NC5KET24 NC5KET31 NC5KET32 NC6D1KET35 NC6D1KET46 NC6D1KET64 NC6H14 NC6KET12 NC6KET13 NC6KET14 NC6KET24 NC6KET25 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC4H8OH SC4H9 SC4H9O2 SC4H9O2H T TC3H6OHCHO TC4H9 TC4H9O2 TC4H9O2H VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 9.492e-06 6.182 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001622 5.018 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.004157 2.341 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OH-2 C5H10OOH1-2O2 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11-3 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112-5 C6H112-6 C6H112O2-1 C6H112O2-4 C6H112O2-5 C6H112O2H-4 C6H113-1 C6H113O2-1 C6H113O2-2 C6H113O2H-2 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H12OOH2-5O2 C6H13-1 C6H13-2 C6H13-3 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OH-3 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CC4H8O CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H8O IC4H9 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET14 NC5KET23 NC5KET24 NC6D1KET35 NC6D1KET46 NC6H14 NC6KET13 NC6KET14 NC6KET24 NC6KET25 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H8OH SC4H9 SC4H9O2 SC4H9O2H T TC3H6CHO TC3H6OHCHO TC4H9 TC4H9O2 TC4H9O2H VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.898e-05 6.215 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OH-2 C5H10OOH1-2O2 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-1O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11-3 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H91-5 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH4-6O2 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112-5 C6H112-6 C6H112O2-1 C6H112O2-4 C6H112O2-5 C6H112O2-6 C6H112O2H-4 C6H113-1 C6H113O2-1 C6H113O2-2 C6H113O2H-2 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-3O2 C6H12OOH2-4O2 C6H12OOH2-5O2 C6H12OOH3-5O2 C6H13-1 C6H13-2 C6H13-3 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-1 C7H14OH-2 C7H14OH-3 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH1-5O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CC4H8O CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H8O IC4H9 IC4H9O2 IO2C4H8OH MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET14 NC5KET23 NC5KET24 NC6D1KET35 NC6D1KET46 NC6H14 NC6KET13 NC6KET14 NC6KET24 NC6KET25 NC6KET35 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C6H12OH-3 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H8OH SC4H9 SC4H9O2 SC4H9O2H T TC3H6CHO TC3H6OHCHO TC4H9 TC4H9O2 TC4H9O2H VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001709 4.468 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 8 9 10 11 12 13 14 15 16 17 to resolve AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11-3 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-5 C6H112O2H-4 C6H113-1 C6H113O2-1 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H12OOH2-5O2 C6H13-1 C6H13-2 C6H13-3 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET12 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET14 NC5KET23 NC5KET24 NC6H14 NC6KET13 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C6H12OH-3 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H T TC4H9 TC4H9O2 VTHF u ############################################################################## .............................................................................. 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 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 to resolve AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H91-5 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-5 C6H113-1 C6H113O2-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET24 NC6H14 NC6KET13 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H T TC4H9 TC4H9O2 VTHF 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 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 to resolve AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OH-1 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112-5 C6H112O2-5 C6H113-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-3O2 C6H12OOH2-4O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OH-3 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC5H11CHO NC5H12 NC5KET13 NC5KET24 NC6H14 NC6KET13 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9 SC4H9O2 T TC4H9 TC4H9O2 VTHF 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 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 to resolve AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHO C2H5COC2H4P C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3O2 C3H8 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OH-1 C5H10OOH1-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12OOH1-3O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO EDHF ETES1 H H2 H2O2 HCCO HCCOH HCO HO2 HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC5H11CHO NC5H12 NC5KET13 NC5KET24 NC6H14 NC7H16 NC7KET13 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET42 NC7KET43 O O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2C7H14OH-2 O2CHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 TC4H9 TC4H9O2 VTHF ############################################################################## .............................................................................. 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 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 63 64 65 to resolve AC3H5CHO C2H C2H2 C2H3 C2H3CHO C2H4 C2H5 C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H6 C3H6O1-2 C3H6O1-3 C3H8 C4H10 C4H6 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-3 C4H8OOH1-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10OOH1-3O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111O2-4 C6H112-4 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12OOH1-3O2 C6H13-1 C6H13O2-1 C6H13O2-2 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-3 C7H14O1-4 C7H14O2-4 C7H14O2-5 C7H14O3-5 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-2 C7H15O2H-3 CH2 CH2CHO CH2CO CH3 CH3CHCO CH3CHO CH3CO CH3COCH2 CH3COCH2O2 CH3O CH3O2 CH3O2H CH3OH CH4 HCCO HCCOH HCO HOC3H6O2 HOCHO IC3H5OH IC3H7 IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC4KET13 NC5H12 NC6H14 NC7H16 NC7KET13 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET42 NC7KET43 O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2C7H14OH-2 O2CHO PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC4H9 SC4H9O2 ############################################################################## .............................................................................. 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 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 61 62 73 74 75 76 to resolve C2H5COCH2 C2H5O2 C4H71-3 C4H7OOH1-4 C5H11-1 C5H11O2-1 C5H11O2-2 C5H9OOH1-4 C6H13O2-1 C7H14OOH1-3O2 C7H14OOH2-4O2 C7H14OOH3-5O2 C7H14OOH4-2O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH3COCH2 IC3H7 IC3H7O2 NC3H7O2 NC7KET24 NC7KET35 NC7KET42 PC4H9 PC4H9O2 SC4H9O2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [180] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 137.34 cm/s with roaming T = 600 K P = 101325.0 Pa gas: temperature 600 K pressure 101325 Pa density 0.618457 kg/m^3 mean mol. weight 30.4494 amu 1 kg 1 kmol ----------- ------------ enthalpy 2.0064e+05 6.109e+06 J internal energy 36801 1.121e+06 J entropy 7501.8 2.284e+05 J/K Gibbs function -4.3005e+06 -1.309e+08 J heat capacity c_p 1189.1 3.621e+04 J/K heat capacity c_v 916.07 2.789e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ O2 0.205377 0.215828 -26.9547 N2 0.772218 0.710442 -23.9835 NC7H16 0.0224048 0.0737305 -97.8497 [ +651 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 6.174 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.068e-06 6.75 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001299 4.836 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.00148 4.145 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H4S C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6COC2H5-1 C3H6COCH3-1 C3H6COCH3-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10CHO-1 C5H10CHO-2 C5H10CHO-3 C5H10CHO-4 C5H10CHO-5 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-1O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O-1 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H11O2H-3 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH4-6O2 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-5 C6H112O2H-4 C6H113-1 C6H113O2-1 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH1-5O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CC4H8O CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CH2OCHO HO2CHO HOC3H6O2 HOCH2O2 HOCH2O2H HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H8O IC4H8OOH-IO2 IC4H9O2 IC4H9O2H IC4KETII IO2C4H8OH MVOX N2 NC3H7 NC3H7CHO NC3H7COC2H4P NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET14 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET21 NC5KET23 NC5KET24 NC5KET31 NC5KET32 NC6D1KET35 NC6D1KET46 NC6D1KET64 NC6H14 NC6KET12 NC6KET13 NC6KET14 NC6KET24 NC6KET25 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C6H12OH-3 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC4H8OH SC4H9 SC4H9O2 SC4H9O2H T TC3H6OHCHO TC4H9 TC4H9O2 TC4H9O2H VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 9.492e-06 6.195 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001622 4.961 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.004157 2.744 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OH-2 C5H10OOH1-2O2 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11-3 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112-5 C6H112-6 C6H112O2-1 C6H112O2-4 C6H112O2-5 C6H112O2H-4 C6H113-1 C6H113O2-1 C6H113O2-2 C6H113O2H-2 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H12OOH2-5O2 C6H13-1 C6H13-2 C6H13-3 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OH-3 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CC4H8O CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H8O IC4H9 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET14 NC5KET24 NC6D1KET35 NC6D1KET46 NC6H14 NC6KET13 NC6KET14 NC6KET24 NC6KET25 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-2 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H8OH SC4H9 SC4H9O2 SC4H9O2H T TC3H6CHO TC3H6OHCHO TC4H9 TC4H9O2 TC4H9O2H VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.898e-05 6.084 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OH-2 C5H10OOH1-2O2 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-1O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11-3 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H91-5 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH3-5O2 C6H101OOH4-6O2 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112-5 C6H112-6 C6H112O2-1 C6H112O2-4 C6H112O2-5 C6H112O2-6 C6H112O2H-4 C6H113-1 C6H113O2-1 C6H113O2-2 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-3O2 C6H12OOH2-4O2 C6H12OOH2-5O2 C6H12OOH3-5O2 C6H13-1 C6H13-2 C6H13-3 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-1 C7H14OH-2 C7H14OH-3 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH1-5O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CC4H8O CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H8O IC4H9 IC4H9O2 IO2C4H8OH MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET14 NC5KET23 NC5KET24 NC6D1KET35 NC6D1KET46 NC6H14 NC6KET13 NC6KET14 NC6KET24 NC6KET25 NC6KET35 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C6H12OH-3 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H8OH SC4H9 SC4H9O2 SC4H9O2H T TC3H6CHO TC3H6OHCHO TC4H9 TC4H9O2 TC4H9O2H VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001709 4.479 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 8 9 10 11 12 13 14 15 16 17 20 to resolve AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11-3 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-5 C6H112O2H-4 C6H113-1 C6H113O2-1 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H13-1 C6H13-2 C6H13-3 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET12 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET14 NC5KET23 NC5KET24 NC6H14 NC6KET13 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H T TC4H9 TC4H9O2 VTHF 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 to resolve AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H91-5 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-5 C6H113-1 C6H113O2-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET24 NC6H14 NC6KET13 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H T TC4H9 TC4H9O2 VTHF 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OH-1 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112-5 C6H112O2-5 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-3O2 C6H12OOH2-4O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC5H11CHO NC5H12 NC5KET13 NC5KET24 NC6H14 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9 SC4H9O2 T TC4H9 TC4H9O2 VTHF 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 50 51 to resolve AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHO C2H5COC2H4P C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3O2 C3H8 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OH-1 C5H10OOH1-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12OOH1-3O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO EDHF ETES1 H H2 H2O2 HCCO HCCOH HCO HO2 HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC4KET13 NC5H12 NC5KET13 NC5KET24 NC6H14 NC7H16 NC7KET13 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET42 NC7KET43 O O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2C7H14OH-2 O2CHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 TC4H9 VTHF ############################################################################## .............................................................................. 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 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 63 64 65 to resolve AC3H5CHO C2H2 C2H3 C2H3CHO C2H4 C2H4O1-2 C2H5 C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H6 C3H6O1-2 C3H6O1-3 C3H8 C4H10 C4H6 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-3 C4H8OOH1-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10OOH1-3O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111O2-4 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12OOH1-3O2 C6H13-1 C6H13O2-1 C6H13O2-2 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-3 C7H14O1-4 C7H14O2-4 C7H14O2-5 C7H14O3-5 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-2 C7H15O2H-3 CH2CHO CH2CO CH3 CH3CHCO CH3CHO CH3CO CH3COCH2 CH3COCH2O2 CH3O CH3O2 CH3O2H CH3OH CH4 HCCO HCO HOC3H6O2 HOCHO IC3H5OH IC3H7 IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC4KET13 NC5H12 NC6H14 NC7H16 NC7KET13 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET42 NC7KET43 O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2C7H14OH-2 O2CHO PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC4H9 SC4H9O2 ############################################################################## .............................................................................. 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 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 74 75 76 77 to resolve C2H5COCH2 C2H5O2 C4H71-3 C4H7OOH1-4 C5H11-1 C5H11O2-1 C5H11O2-2 C5H9OOH1-4 C6H13O2-1 C7H14OOH1-3O2 C7H14OOH2-4O2 C7H14OOH3-5O2 C7H14OOH4-2O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH3COCH2 IC3H7O2 NC3H7O2 NC7KET24 NC7KET35 NC7KET42 PC4H9 PC4H9O2 SC4H9O2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [179] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 75 to resolve C5H9OOH1-4 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [180] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 134.76 cm/s with roaming T = 600 K P = 101325.0 Pa gas: temperature 600 K pressure 101325 Pa density 0.621098 kg/m^3 mean mol. weight 30.5794 amu 1 kg 1 kmol ----------- ------------ enthalpy 1.9215e+05 5.876e+06 J internal energy 29013 8.872e+05 J entropy 7493.5 2.291e+05 J/K Gibbs function -4.3039e+06 -1.316e+08 J heat capacity c_p 1199.3 3.667e+04 J/K heat capacity c_v 927.37 2.836e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ O2 0.204994 0.21451 -26.9566 N2 0.770779 0.706103 -23.9853 NC7H16 0.0242266 0.079387 -97.7715 [ +651 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 6.397 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.027e-05 5.944 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0003464 4.422 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.001315 4.049 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H4S C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6COC2H5-1 C3H6COCH3-1 C3H6COCH3-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10CHO-1 C5H10CHO-2 C5H10CHO-3 C5H10CHO-4 C5H10CHO-5 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-1O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H10OOH3-2O2 C5H11-1 C5H11-2 C5H11O-1 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H11O2H-3 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH4-6O2 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-5 C6H112O2H-4 C6H113-1 C6H113O2-1 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH1-5O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CC4H8O CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CH2OCHO HO2CHO HOC3H6O2 HOCH2O2 HOCH2O2H HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H8O IC4H8OOH-IO2 IC4H9 IC4H9O2 IC4H9O2H IC4KETII IO2C4H8OH MVOX N2 NC3H7 NC3H7CHO NC3H7COC2H4P NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET14 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET21 NC5KET23 NC5KET24 NC5KET25 NC5KET31 NC5KET32 NC6D1KET35 NC6D1KET46 NC6D1KET64 NC6H14 NC6KET12 NC6KET13 NC6KET14 NC6KET24 NC6KET25 NC6KET35 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C6H12OH-3 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC4H8OH SC4H9 SC4H9O2 SC4H9O2H T TC3H6CHO TC3H6OHCHO TC4H9 TC4H9O2 TC4H9O2H VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.56e-06 6.949 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 6.082e-05 5.439 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.001559 4.869 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OH-2 C5H10OOH1-2O2 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11-3 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112-5 C6H112-6 C6H112O2-1 C6H112O2-4 C6H112O2-5 C6H112O2H-4 C6H113-1 C6H113O2-1 C6H113O2-2 C6H113O2H-2 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H12OOH2-5O2 C6H13-1 C6H13-2 C6H13-3 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OH-3 C7H14OOH1-2O2 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CC4H8O CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H8O IC4H9 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET14 NC5KET24 NC6D1KET35 NC6D1KET46 NC6H14 NC6KET13 NC6KET14 NC6KET24 NC6KET25 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-2 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H8OH SC4H9 SC4H9O2 SC4H9O2H T TC3H6CHO TC3H6OHCHO TC4H9 TC4H9O2 TC4H9O2H VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.424e-05 6.442 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OH-2 C5H10OOH1-2O2 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-1O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11-3 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H91-5 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH3-5O2 C6H101OOH4-6O2 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112-5 C6H112-6 C6H112O2-1 C6H112O2-4 C6H112O2-5 C6H112O2H-4 C6H113-1 C6H113O2-1 C6H113O2-2 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-3O2 C6H12OOH2-4O2 C6H12OOH2-5O2 C6H12OOH3-5O2 C6H13-1 C6H13-2 C6H13-3 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-1 C7H14OH-2 C7H14OH-3 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH1-5O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CC4H8O CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H8O IC4H9 IC4H9O2 IO2C4H8OH MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET14 NC5KET23 NC5KET24 NC6D1KET35 NC6D1KET46 NC6H14 NC6KET13 NC6KET14 NC6KET24 NC6KET25 NC6KET35 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C6H12OH-3 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H8OH SC4H9 SC4H9O2 SC4H9O2H T TC3H6CHO TC3H6OHCHO TC4H9 TC4H9O2 TC4H9O2H VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001709 5.324 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 8 9 10 11 12 13 14 15 16 17 20 to resolve AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H91-5 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-5 C6H112O2H-4 C6H113-1 C6H113O2-1 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C6H13O2-3 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET23 NC5KET24 NC6H14 NC6KET13 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H T TC4H9 TC4H9O2 VTHF 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 to resolve AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-5 C6H113-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-3O2 C6H12OOH2-4O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET24 NC6H14 NC6KET13 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H T TC4H9 TC4H9O2 VTHF 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 36 to resolve AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OH-1 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O2-4 C6H12O2-5 C6H12OOH1-3O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC5H11CHO NC5H12 NC5KET13 NC5KET24 NC6H14 NC7H16 NC7KET13 NC7KET14 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 T TC4H9 TC4H9O2 VTHF 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 AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHO C2H5COC2H4P C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OOH1-2O2 C3H6OOH1-3O2 C3H8 C3KET13 C4H10 C4H6 C4H6CHO1-14 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8OOH1-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OOH1-3O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-4 C6H112-4 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12OOH1-3O2 C6H13-1 C6H13O2-1 C6H13O2-2 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH2 CH3COCH2O2 CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO EDHF ETES1 H H2 H2O2 HCCO HCCOH HCO HO2 HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC4KET13 NC5H12 NC5KET13 NC5KET24 NC6H14 NC7H16 NC7KET13 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET42 NC7KET43 O O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2C7H14OH-2 O2CHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 ############################################################################## .............................................................................. 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 25 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 63 64 65 66 67 to resolve AC3H5CHO C2H3 C2H4 C2H5 C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H6 C3H6O1-2 C3H6O1-3 C3H8 C4H10 C4H6 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-3 C4H8OOH1-3O2 C5H10-1 C5H10-2 C5H10OOH1-3O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H13-1 C6H13O2-1 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-3 C7H14O1-4 C7H14O2-4 C7H14O2-5 C7H14O3-5 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-2 CH2CHO CH3 CH3CHCO CH3CHO CH3COCH2 CH3COCH2O2 CH3O CH3O2 CH3O2H CH3OH HCCO HCO HOCHO IC3H7 IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC5H12 NC6H14 NC7H16 NC7KET13 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET42 O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2CHO PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC4H9 SC4H9O2 ############################################################################## .............................................................................. 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 27 38 39 40 41 42 43 44 45 46 47 48 49 50 51 to resolve C2H5O2 C5H11O2-1 C7H14OOH2-4O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 NC3H7O2 PC4H9 PC4H9O2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [174] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 124.47 cm/s with roaming T = 600 K P = 101325.0 Pa gas: temperature 600 K pressure 101325 Pa density 0.626349 kg/m^3 mean mol. weight 30.8379 amu 1 kg 1 kmol ----------- ------------ enthalpy 1.7549e+05 5.412e+06 J internal energy 13718 4.23e+05 J entropy 7477 2.306e+05 J/K Gibbs function -4.3107e+06 -1.329e+08 J heat capacity c_p 1219.2 3.76e+04 J/K heat capacity c_v 949.56 2.928e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ O2 0.204233 0.211921 -26.9603 N2 0.767917 0.697583 -23.9891 NC7H16 0.02785 0.0904951 -97.6322 [ +651 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 6.416 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.014e-05 6.644 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001732 5.219 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0004384 4.296 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.001665 3.323 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H4S C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6COC2H5-1 C3H6COCH3-1 C3H6COCH3-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10CHO-1 C5H10CHO-2 C5H10CHO-3 C5H10CHO-4 C5H10CHO-5 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-1O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H10OOH3-2O2 C5H11-1 C5H11-2 C5H11O-1 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H11O2H-3 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH4-6O2 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-5 C6H112O2H-4 C6H113-1 C6H113O2-1 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H12OOH2-5O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH1-5O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CC4H8O CH CH2 CH2(S) CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CH2OCHO HO2CHO HOC3H6O2 HOCH2O2 HOCH2O2H HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H8O IC4H8OOH-IO2 IC4H9O2 IC4H9O2H IC4KETII IO2C4H8OH MVOX N2 NC3H7 NC3H7CHO NC3H7COC2H4P NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET14 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET21 NC5KET23 NC5KET24 NC5KET25 NC5KET31 NC5KET32 NC6D1KET35 NC6D1KET46 NC6D1KET64 NC6H14 NC6KET12 NC6KET13 NC6KET14 NC6KET24 NC6KET25 NC6KET35 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C6H12OH-3 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC4H8OH SC4H9 SC4H9O2 SC4H9O2H T TC3H6OHCHO TC4H9 TC4H9O2 TC4H9O2H VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.136e-05 5.932 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.014e-05 5.633 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001732 4.914 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.004439 3.732 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OOH1-2O2 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11-3 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-4 C6H112O2-5 C6H112O2H-4 C6H113-1 C6H113O2-1 C6H113O2-2 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H12OOH2-5O2 C6H13-1 C6H13-2 C6H13-3 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-1 C7H14OH-2 C7H14OH-3 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CC4H8O CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H8O IC4H9 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET14 NC5KET24 NC6D1KET35 NC6D1KET36 NC6D1KET46 NC6H14 NC6KET13 NC6KET24 NC6KET25 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-2 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H8OH SC4H9 SC4H9O2 SC4H9O2H T TC3H6CHO TC3H6OHCHO TC4H9 TC4H9O2 VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 8.543e-05 5.473 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OOH1-2O2 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112-5 C6H112O2-1 C6H113-1 C6H113O2-1 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OOH1-2O2 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C6H13O2H-1 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET12 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET14 NC5KET23 NC5KET24 NC6D1KET35 NC6H14 NC6KET13 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H T TC4H9 TC4H9O2 VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001139 4.895 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-3O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H10OOH1-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112-5 C6H112O2-1 C6H113-1 C6H113O2-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O2-4 C6H12O2-5 C6H12OOH1-3O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET24 NC6H14 NC6KET13 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9 SC4H9O2 T TC4H9 TC4H9O2 VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0003844 5.63 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 30 31 32 to resolve AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OOH1-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-4 C6H112-4 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O2-5 C6H12OOH1-3O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC5H11CHO NC5H12 NC5KET13 NC5KET24 NC6H14 NC7H16 NC7KET13 NC7KET14 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2C7H14OH-2 O2CHO OCHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 T VTHF 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 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 40 41 42 to resolve AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H4P C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H8 C3KET13 C4H10 C4H6 C4H6CHO1-14 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8OOH1-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OOH1-3O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H13-1 C6H13O2-1 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-2 C7H15O2H-3 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC4KET13 NC5H12 NC5KET13 NC6H14 NC7H16 NC7KET13 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2CHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 T 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 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 54 55 56 57 to resolve AC3H5CHO C2H C2H2 C2H3 C2H3CHO C2H4 C2H4O1-2 C2H5 C2H5CHO C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H8 C4H10 C4H6 C4H6CHO1-14 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-3 C4H8OOH1-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H11-1 C5H11O2-1 C5H11O2-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H13O2-1 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-3 C7H14O1-4 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O3-5 C7H14OOH1-2O2 C7H14OOH1-3O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH2 CH3COCH2O2 CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OH CH4 H H2 H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5OH IC3H6CO IC3H7 IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC5H12 NC6H14 NC7H16 NC7KET13 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET35 NC7KET36 NC7KET42 O O2C2H4OH O2CHO OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 56 57 58 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 to resolve AC3H5CHO C2H5 C2H5COCH2 C2H5O2 C2H5OH C3H3 C3H4-A C3H4-P C3H5-A C3H6 C3H6O1-2 C3H8 C4H6 C4H71-3 C4H71-4 C4H7OOH1-4 C4H8-1 C4H8-2 C5H10-1 C5H10-2 C5H11O2-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-5 C5H9OOH1-4 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H12-1 C6H12-2 C6H12-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14OOH1-3O2 C7H14OOH2-4O2 C7H14OOH3-5O2 C7H14OOH4-2O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH2CHO CH3COCH2 CH3COCH2O2 IC4H8 NC3H7 NC3H7O2 NC7H16 NC7KET24 NC7KET35 NC7KET42 PC4H9 PC4H9O2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [179] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 83.78 cm/s with roaming T = 600 K P = 101325.0 Pa gas: temperature 600 K pressure 101325 Pa density 0.639308 kg/m^3 mean mol. weight 31.4759 amu 1 kg 1 kmol ----------- ------------ enthalpy 1.3554e+05 4.266e+06 J internal energy -22952 -7.224e+05 J entropy 7436.9 2.341e+05 J/K Gibbs function -4.3266e+06 -1.362e+08 J heat capacity c_p 1266.9 3.988e+04 J/K heat capacity c_v 1002.8 3.156e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ O2 0.202355 0.205716 -26.9696 N2 0.760854 0.677157 -23.9983 NC7H16 0.0367918 0.117127 -97.3537 [ +651 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 4.427 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.208e-05 5.812 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.041e-05 5.195 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002309 5.653 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001096 4.239 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002081 5.582 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.00158 4.344 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.00025 4.648 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.001898 3.7 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.02162 3.466 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 AC3H5CHO AC3H5OOH C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6COCH3-1 C3H6COCH3-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H6CHO1-44 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 C4H8COCH3-1 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OOH1-2O2 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112O2-1 C6H113O2-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OOH1-2O2 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H13-1 C6H13O2-1 C6H13O2-2 C6H13O2H-1 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CC4H8O CH CH2 CH2(S) CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCH2O2 HOCH2O2H HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H8O IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COC2H5 NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET23 NC5KET24 NC6H14 NC6KET13 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H T VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.797e-05 6.346 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0006487 5.004 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0003079 4.315 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.002338 3.162 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.03995 4.674 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 AC3H5CHO AC3H5OOH C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H4S C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6COC2H5-1 C3H6COCH3-1 C3H6COCH3-2 C3H6COCH3-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 C4H8COCH3-1 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10CHO-2 C5H10CHO-3 C5H10CHO-4 C5H10CHO-5 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H112O2-1 C6H113O2-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H13-1 C6H13O2-1 C6H13O2-2 C6H13O2H-1 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCH2O2 HOCH2O2H HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H8O MVOX N2 NC3H7 NC3H7CHO NC3H7COC2H5 NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET14 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET23 NC5KET24 NC6D1KET46 NC6H14 NC6KET13 NC6KET14 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H T VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.594e-05 5.497 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.001946 4.028 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 0 1 2 3 4 5 6 7 9 10 11 12 13 14 15 16 17 18 19 20 21 22 24 25 to resolve AC3H5CHO AC3H5OOH C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H4S C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6COC2H5-1 C3H6COCH3-1 C3H6COCH3-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 C4H8COCH3-1 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10CHO-1 C5H10CHO-2 C5H10CHO-3 C5H10CHO-4 C5H10CHO-5 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H112O2-1 C6H113O2-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H13-1 C6H13O2-1 C6H13O2-2 C6H13O2H-1 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CH2OCHO HO2CHO HOC3H6O2 HOCH2O2 HOCH2O2H HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COC2H4P NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET14 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET21 NC5KET23 NC5KET24 NC6D1KET46 NC6H14 NC6KET12 NC6KET13 NC6KET14 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC4H9O2 SC4H9O2H T VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001709 4.959 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.002919 4.438 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.002771 3.837 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.003507 3.489 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.01332 4.874 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 5 6 7 8 9 10 11 12 13 14 15 16 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 to resolve AC3H5CHO AC3H5OOH C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H4S C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6COC2H5-1 C3H6COCH3-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10CHO-1 C5H10CHO-2 C5H10CHO-3 C5H10CHO-4 C5H10CHO-5 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11O-1 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H112O2-1 C6H113O2-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H13-1 C6H13O2-1 C6H13O2-2 C6H13O2H-1 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-1 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH1-5O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CH2OCHO HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COC2H4P NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET14 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET23 NC5KET24 NC6D1KET35 NC6D1KET46 NC6D1KET64 NC6H14 NC6KET12 NC6KET13 NC6KET14 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H T VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0003844 5.483 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.001946 4.242 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.01478 3.715 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 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 to resolve AC3H5CHO AC3H5OOH C2H C2H2 C2H3 C2H3CHO C2H3CO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 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 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-3O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11O2-1 C5H11O2-2 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OOH1-2O2 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H13-1 C6H13O2-1 C6H13O2-2 C6H13O2H-1 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH2 CH2(S) CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET24 NC6H14 NC6KET13 NC6KET14 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9O2 SC4H9O2H T VTHF 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 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 82 83 84 85 to resolve AC3H5CHO AC3H5OOH C2H3 C2H3CHO C2H3CO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H3 C3H4-A C3H4-P C3H5-A C3H5O C3H5OH C3H6 C3H6CHO-3 C3H6O1-2 C3H6O1-3 C3H6OOH1-2O2 C3H6OOH1-3O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-3 C4H8O1-4 C4H8OOH1-2O2 C4H8OOH1-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OOH1-2O2 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H11-1 C5H11O2-1 C5H11O2-2 C5H11O2H-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111O2-4 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12OOH1-2O2 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H13-1 C6H13O2-1 C6H13O2H-1 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH2 CH2CH2CHO CH2CHO CH2CO CH3 CH3CHCO CH3CHO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH4 EDHF ETES1 H HCCO HCO HO2 HOC3H6O2 IC3H7 IC3H7O2 IC3H7O2H IC4H10 IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC5H11CHO NC5H12 NC5KET13 NC5KET14 NC5KET24 NC6KET13 NC6KET14 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OH PC2H4OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9O2 VTHF ############################################################################## .............................................................................. 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 41 42 43 44 45 46 47 48 49 50 51 52 54 55 56 92 93 94 95 96 97 98 99 100 101 102 103 104 to resolve C2H5 C2H5COC2H4P C2H5COCH2 C3H5-A C3KET13 C4H71-3 C4H71-4 C4H8OOH1-3O2 C5H10-2 C5H10OOH1-3O2 C5H11O2-1 C5H11O2-2 C5H11O2H-1 C5H81-4 C5H91-4 C6H101-3 C6H101-4 C6H101-5 C6H12-1 C6H12-2 C6H12OOH1-3O2 C6H13O2-1 C7H131-3 C7H132-4 C7H133-5 C7H14OOH1-2O2 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH2CHO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3O NC3H7 NC3H7O2H NC4KET13 NC5KET13 NC6KET13 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O2C2H4OH O2C6H12OH-1 O2C7H14OH-2 PC2H4OH PC4H9O2 PC4H9O2H ############################################################################## .............................................................................. 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 52 53 54 72 151 152 to resolve CH2 CH3COCH2 CH3COCH2O2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [207] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 27.62 cm/s with roaming T = 900 K P = 101325.0 Pa gas: temperature 900 K pressure 101325 Pa density 0.399797 kg/m^3 mean mol. weight 29.5257 amu 1 kg 1 kmol ----------- ------------ enthalpy 6.1186e+05 1.807e+07 J internal energy 3.5842e+05 1.058e+07 J entropy 8031.8 2.371e+05 J/K Gibbs function -6.6168e+06 -1.954e+08 J heat capacity c_p 1210.5 3.574e+04 J/K heat capacity c_v 928.92 2.743e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ O2 0.208097 0.225528 -27.8449 N2 0.782444 0.742371 -24.8315 NC7H16 0.00945895 0.0321017 -93.4615 [ +651 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 6.737 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 8.553e-06 6.612 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 6.495e-05 5.189 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 AC3H5CHO C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H8 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H11-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 T VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 8.543e-05 5.103 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 AC3H5CHO C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H8 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H11-1 C5H11-2 C5H11O2-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H113-1 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O2-5 C6H13-2 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC5H12 NC6H14 NC7H16 O O2 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 T VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001709 4.438 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 AC3H5CHO C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H8 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H11-1 C5H11-2 C5H11O2-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H112-5 C6H113-1 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H13-1 C6H13-2 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC5H12 NC6H14 NC7H16 O O2 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H8OH SC4H9 SC4H9O2 T VTHF 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 21 22 to resolve AC3H5CHO C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H8 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OH-1 C5H11-1 C5H11-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H12-1 C6H12-2 C6H12-3 C6H13-2 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 T VTHF point 4 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 AC3H5CHO C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H8 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H11-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H12-1 C6H12-2 C6H12-3 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OH PC2H4OH PC4H9 SC2H4OH SC3H5CHO SC4H9 T VTHF 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 AC3H5CHO C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHO C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H8 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H11-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H12-1 C6H12-2 C6H12-3 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O3-4 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7O2 NC4H9CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OH PC2H4OH PC4H9 SC2H4OH SC3H5CHO T 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 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 AC3H5CHO C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H4 C2H4O1-2 C2H5 C2H5CHO C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H8 C4H10 C4H6 C4H6CHO1-14 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H8-1 C4H8-2 C5H10-1 C5H10-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H12-1 C6H12-2 C6H12-3 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H15-1 C7H15-2 C7H15-3 C7H15-4 CH2 CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH3 CH3O CH3O2 CH3OCH3 CH3OH CH4 CHCHCHO CO H H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5OH IC3H7 IC4H10 IC4H7 IC4H7OH IC4H8 N2 NC3H7 NC3H7CHO NC4H9CHO NC5H12 NC7H16 O O2CHO OH PC2H4OH PC4H9 SC2H4OH SC3H5CHO ############################################################################## .............................................................................. 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 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 to resolve C2H3 C2H5 C2H5OH C3H4-P C3H5-A C3H8 C4H6 C4H71-3 C4H71-4 C4H8-1 C4H8-2 C5H10-1 C5H10-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C6H101-3 C6H101-4 C6H101-5 C6H12-1 C6H12-2 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 CH2CHO NC3H7 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [133] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 167.33 cm/s with roaming T = 900 K P = 101325.0 Pa gas: temperature 900 K pressure 101325 Pa density 0.405198 kg/m^3 mean mol. weight 29.9245 amu 1 kg 1 kmol ----------- ------------ enthalpy 5.9633e+05 1.784e+07 J internal energy 3.4627e+05 1.036e+07 J entropy 8021.8 2.4e+05 J/K Gibbs function -6.6233e+06 -1.982e+08 J heat capacity c_p 1256 3.759e+04 J/K heat capacity c_v 978.19 2.927e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ O2 0.206922 0.221266 -27.8505 N2 0.778029 0.728342 -24.8371 NC7H16 0.0150489 0.0503922 -92.9972 [ +651 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.251e-07 7.76 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.138e-06 7.411 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.435e-05 5.814 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 AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H8 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H11-1 C5H11O2-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC5H11CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 T VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.136e-05 5.981 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 AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H8 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H11-1 C5H11O2-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H112-5 C6H113-1 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H13-1 C6H13-2 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC5H11CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 T VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.848e-05 5.787 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-3 C3H8 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OH-1 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-4 C6H112-4 C6H112-5 C6H113-1 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H13-1 C6H13-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH1-3 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH3-5 C7H14OOH4-2 C7H14OOH4-2O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC5H11CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H8OH SC4H9 SC4H9O2 T TC4H9 VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001709 4.171 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 21 to resolve AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-3 C3H8 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OH-1 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H91-5 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-4 C6H112-4 C6H112-5 C6H113-1 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H13-1 C6H13-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH3-5O2 C7H14OOH4-2O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC5H12 NC6H14 NC7H16 O O2 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H8OH SC4H9 SC4H9O2 T TC4H9 VTHF point 4 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 to resolve AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H8 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OH-1 C5H11-1 C5H11-2 C5H11O2-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H112-5 C6H113-1 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H13-1 C6H13-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 T VTHF 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 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 to resolve AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H8 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10OH-1 C5H11-1 C5H11-2 C5H11O2-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H12-1 C6H12-2 C6H12-3 C6H13-1 C6H13-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 T VTHF 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 to resolve AC3H5CHO C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHO C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H8 C4H10 C4H6 C4H6CHO1-14 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C5H10-1 C5H10-2 C5H11-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H12-1 C6H12-2 C6H12-3 C7H131-3 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-3 C7H14O1-4 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO H H2 H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 N2 NC3H7 NC3H7CHO NC3H7O2 NC4H9CHO NC5H12 NC6H14 NC7H16 O O2CHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 T u ############################################################################## .............................................................................. 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 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 to resolve AC3H5CHO C2H C2H2 C2H3 C2H3CHO C2H4 C2H4O1-2 C2H5 C2H5CHO C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H6 C3H6O1-2 C3H6O1-3 C3H8 C4H10 C4H6 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C5H10-1 C5H10-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H12-1 C6H12-2 C6H12-3 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H15-1 C7H15-2 C7H15-3 C7H15-4 CH2 CH2CHO CH2CO CH3 CH3CHCO CH3CHO CH3COCH3 CH3OH CH4 H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5OH IC3H7 IC3H7O2 IC4H10 IC4H7OH IC4H8 N2 NC3H7 NC5H12 NC6H14 NC7H16 O2CHO PC4H9 SC2H4OH SC3H5CHO ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [144] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 66 67 68 to resolve C4H71-3 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [147] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 285.95 cm/s with roaming T = 900 K P = 101325.0 Pa gas: temperature 900 K pressure 101325 Pa density 0.408765 kg/m^3 mean mol. weight 30.1879 amu 1 kg 1 kmol ----------- ------------ enthalpy 5.863e+05 1.77e+07 J internal energy 3.3842e+05 1.022e+07 J entropy 8015 2.42e+05 J/K Gibbs function -6.6272e+06 -2.001e+08 J heat capacity c_p 1285.4 3.88e+04 J/K heat capacity c_v 1010 3.049e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ O2 0.206147 0.218513 -27.8543 N2 0.775112 0.719281 -24.8409 NC7H16 0.0187406 0.0622065 -92.7778 [ +651 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 6.257e-08 8.131 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.069e-06 7.508 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.67e-11 7.552 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.629e-13 7.552 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.022e-14 7.552 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.604e-15 7.552 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.148e-15 7.552 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.983e-15 7.552 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.49e-15 7.552 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 8.091e-15 7.552 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.645e-15 7.552 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.284e-15 7.552 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.959e-15 7.552 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.74e-15 7.552 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.271e-15 7.552 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.848e-15 7.552 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.467e-15 7.552 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 6.248e-15 7.552 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.629e-15 7.552 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.536e-15 7.552 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.285e-15 7.552 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.118e-15 7.552 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.71e-15 7.552 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.343e-15 7.552 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.012e-15 7.552 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.714e-15 7.552 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.26e-15 7.552 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.875e-15 7.552 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.647e-15 7.552 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.18e-15 7.552 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.865e-15 7.552 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.581e-15 7.552 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.652e-15 7.552 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.794e-15 7.552 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.518e-15 7.552 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.268e-15 7.552 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.088e-15 7.552 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.842e-15 7.552 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.425e-15 7.552 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.658e-15 7.552 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.395e-15 7.552 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.158e-15 7.552 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.944e-15 7.552 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.752e-15 7.552 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.578e-15 7.552 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.792e-15 7.552 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.417e-15 7.552 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.079e-15 7.552 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.774e-15 7.552 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps *********************************************************************** CanteraError thrown by OneDim::timeStep: Took maximum number of timesteps allowed (500) without reaching steady-state solution. *********************************************************************** ******** Initial solve failed; Retrying with energy equation disabled ******** .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps *********************************************************************** CanteraError thrown by OneDim::timeStep: Time integration failed. *********************************************************************** *********** Solving on 12 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.373e-06 6.353 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 6.082e-05 5.744 Attempt Newton solution of steady-state problem... success. Problem solved on [12] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [12] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 1 2 3 4 5 6 to resolve AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H8 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H11-1 C5H11O2-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H13-1 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC4H10 IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC5H12 NC7H16 O O2 O2CHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO T u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.271e-05 5.83 Attempt Newton solution of steady-state problem... success. Problem solved on [18] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 4 5 6 7 8 9 10 to resolve AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H8 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H11-1 C5H11O2-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H13-1 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC5H11CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 T VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.271e-05 5.801 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 to resolve AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H8 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-4 C6H112-4 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O2-4 C6H12O2-5 C6H13-1 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH2-4 C7H14OOH3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC5H11CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OCHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 T VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.271e-05 5.416 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 10 11 12 13 14 15 16 17 to resolve AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-3 C3H8 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H91-5 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-4 C6H112-4 C6H113-1 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O2-4 C6H12O2-5 C6H13-1 C6H13-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH2-4 C7H14OOH3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC5H11CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OCHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 T VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001281 4.387 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 13 14 15 16 17 18 19 20 21 22 23 to resolve AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H8 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OH-1 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H91-5 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-4 C6H112-4 C6H112-5 C6H113-1 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O2-5 C6H13-1 C6H13-2 C7H131-3 C7H131-4 C7H131-5 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC5H12 NC6H14 NC7H16 O O2 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 T TC4H9 VTHF 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 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 to resolve AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H8 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OH-1 C5H11-1 C5H11-2 C5H11O2-1 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H91-5 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-4 C6H112-4 C6H112-5 C6H113-1 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H13-1 C6H13-2 C7H131-3 C7H131-4 C7H131-5 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH2-4 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 T TC4H9 VTHF 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 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 to resolve AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H8 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10OH-1 C5H11-1 C5H11-2 C5H11O2-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H91-5 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H113-1 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H13-1 C6H13-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 T 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 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 AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHO C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H8 C4H10 C4H6 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C5H10-1 C5H10-2 C5H11-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H12-1 C6H12-2 C6H12-3 C6H13-1 C6H13-2 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-3 C7H14O1-4 C7H14O2-4 C7H14O2-5 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO H H2 H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 N2 NC3H7 NC3H7CHO NC3H7O2 NC4H9CHO NC5H12 NC6H14 NC7H16 O O2CHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 T u ############################################################################## .............................................................................. 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 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 AC3H5CHO C2H C2H2 C2H3 C2H3CHO C2H4 C2H4O1-2 C2H5 C2H5CHO C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H8 C4H10 C4H6 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C5H10-1 C5H10-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H12-1 C6H12-2 C6H12-3 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-2 CH2 CH2CHO CH2CO CH3 CH3CHCO CH3CHO CH3COCH3 CH3O2 CH3OH CH4 H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5OH IC3H7 IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 N2 NC3H7 NC3H7O2 NC5H12 NC6H14 NC7H16 O2CHO PC4H9 SC2H4OH SC3H5CHO ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [157] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 73 74 75 to resolve C4H71-3 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [160] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 325.34 cm/s with roaming T = 900 K P = 101325.0 Pa gas: temperature 900 K pressure 101325 Pa density 0.410538 kg/m^3 mean mol. weight 30.3189 amu 1 kg 1 kmol ----------- ------------ enthalpy 5.8137e+05 1.763e+07 J internal energy 3.3456e+05 1.014e+07 J entropy 8011.5 2.429e+05 J/K Gibbs function -6.629e+06 -2.01e+08 J heat capacity c_p 1299.9 3.941e+04 J/K heat capacity c_v 1025.6 3.11e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ O2 0.205761 0.217162 -27.8562 N2 0.773663 0.714834 -24.8427 NC7H16 0.0205761 0.0680042 -92.6843 [ +651 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 8.343e-08 8.084 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.485e-08 7.522 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 6.372e-14 7.522 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.588e-15 7.522 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.233e-15 7.522 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.826e-15 7.522 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.25e-15 7.522 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.73e-15 7.522 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.262e-15 7.522 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.84e-15 7.522 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.46e-15 7.522 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.078e-15 7.522 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.745e-15 7.522 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.374e-15 7.522 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.04e-15 7.522 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.653e-15 7.522 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.194e-15 7.522 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.977e-15 7.522 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.375e-15 7.522 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.853e-15 7.522 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.571e-15 7.522 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.316e-15 7.522 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.087e-15 7.522 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.507e-15 7.522 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.259e-15 7.522 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.035e-15 7.522 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.834e-15 7.522 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.305e-15 7.522 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.985e-15 7.522 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.385e-15 7.522 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.074e-15 7.522 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.721e-15 7.522 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.551e-15 7.522 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.397e-15 7.522 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.678e-15 7.522 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.016e-15 7.522 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.817e-15 7.522 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.637e-15 7.522 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.475e-15 7.522 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.329e-15 7.522 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.597e-15 7.522 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.279e-15 7.522 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.536e-15 7.522 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.384e-15 7.522 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.663e-15 7.522 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.498e-15 7.522 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.8e-15 7.522 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.081e-15 7.522 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.948e-15 7.522 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps *********************************************************************** CanteraError thrown by OneDim::timeStep: Took maximum number of timesteps allowed (500) without reaching steady-state solution. *********************************************************************** ******** Initial solve failed; Retrying with energy equation disabled ******** .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps *********************************************************************** CanteraError thrown by OneDim::timeStep: Time integration failed. *********************************************************************** *********** Solving on 12 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.373e-06 6.48 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 6.082e-05 5.726 Attempt Newton solution of steady-state problem... success. Problem solved on [12] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [12] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 1 2 3 4 5 6 to resolve AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H8 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H11-1 C5H11O2-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H13-1 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC4H10 IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC5H12 NC7H16 O O2 O2CHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO T u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.271e-05 5.867 Attempt Newton solution of steady-state problem... success. Problem solved on [18] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 4 5 6 7 8 9 10 to resolve AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H8 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H11-1 C5H11O2-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H13-1 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC5H11CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 T VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.848e-05 5.831 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 to resolve AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H8 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-4 C6H112-4 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O2-4 C6H12O2-5 C6H13-1 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH2-4 C7H14OOH3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC5H11CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OCHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 T VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.271e-05 5.417 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 10 11 12 13 14 15 16 17 to resolve AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-3 C3H8 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H91-5 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-4 C6H112-4 C6H112-5 C6H113-1 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O2-4 C6H12O2-5 C6H13-1 C6H13-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH2-4 C7H14OOH3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC5H11CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OCHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 T VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 8.543e-05 4.405 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 13 14 15 16 17 18 19 20 21 22 23 to resolve AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H8 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OH-1 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H91-5 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-4 C6H112-4 C6H112-5 C6H113-1 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O2-5 C6H13-1 C6H13-2 C7H131-3 C7H131-4 C7H131-5 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC5H12 NC6H14 NC7H16 O O2 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 T TC4H9 VTHF 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 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 to resolve AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H8 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OH-1 C5H11-1 C5H11-2 C5H11O2-1 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H91-5 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-4 C6H112-4 C6H112-5 C6H113-1 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H13-1 C6H13-2 C7H131-3 C7H131-4 C7H131-5 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-6 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH2-4 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 T TC4H9 VTHF 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 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 to resolve AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H8 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10OH-1 C5H11-1 C5H11-2 C5H11O2-1 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H91-5 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H112-5 C6H113-1 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H13-1 C6H13-2 C7H131-3 C7H131-4 C7H131-5 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 T 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 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 AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHO C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H8 C4H10 C4H6 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C5H10-1 C5H10-2 C5H11-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H12-1 C6H12-2 C6H12-3 C6H13-1 C6H13-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-3 C7H14O1-4 C7H14O2-4 C7H14O2-5 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO H H2 H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 N2 NC3H7 NC3H7CHO NC3H7O2 NC4H9CHO NC5H12 NC6H14 NC7H16 O O2CHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 T 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 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 to resolve AC3H5CHO C2H C2H2 C2H3 C2H3CHO C2H4 C2H4O1-2 C2H5 C2H5CHO C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H8 C4H10 C4H6 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C5H10-1 C5H10-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H12-1 C6H12-2 C6H12-3 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-2 CH2 CH2CHO CH2CO CH3 CH3CHCO CH3CHO CH3COCH3 CH3O2 CH3OH CH4 H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5OH IC3H7 IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 N2 NC3H7 NC3H7O2 NC4H9CHO NC5H12 NC6H14 NC7H16 O2CHO PC4H9 SC2H4OH SC3H5CHO ############################################################################## .............................................................................. 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 73 74 75 76 82 83 84 to resolve C3H5-A C4H71-3 C7H133-1 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [166] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 331.66 cm/s with roaming T = 900 K P = 101325.0 Pa gas: temperature 900 K pressure 101325 Pa density 0.412305 kg/m^3 mean mol. weight 30.4494 amu 1 kg 1 kmol ----------- ------------ enthalpy 5.7651e+05 1.755e+07 J internal energy 3.3076e+05 1.007e+07 J entropy 8008.1 2.438e+05 J/K Gibbs function -6.6308e+06 -2.019e+08 J heat capacity c_p 1314.1 4.001e+04 J/K heat capacity c_v 1041.1 3.17e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ O2 0.205377 0.215828 -27.858 N2 0.772218 0.710442 -24.8446 NC7H16 0.0224048 0.0737305 -92.5992 [ +651 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.171e-08 8.314 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.566e-09 7.482 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 8.612e-14 7.482 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 2.002e-06 3.37 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.281e-05 2.731 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0005845 1.163 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 0.0001139 5.623 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0003844 5.109 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 AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H8 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H11-1 C5H11O2-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H13-1 C7H131-3 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC5H11CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 T VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.746e-06 6.353 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 10 12 to resolve AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H8 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H11-1 C5H11-2 C5H11O2-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H112-5 C6H113-1 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H13-1 C6H13-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH2-4 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC5H11CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 T VTHF point 12 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.424e-05 6.119 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-3 C3H8 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H91-5 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-4 C6H112-4 C6H112-5 C6H112-6 C6H113-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H13-1 C6H13-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH1-3 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC5H11CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H8OH SC4H9 SC4H9O2 T TC4H9 VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.271e-05 5.118 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 AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-3 C3H8 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OH-1 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H91-5 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-4 C6H112-4 C6H112-5 C6H112-6 C6H113-1 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H13-1 C6H13-2 C7H131-3 C7H131-4 C7H131-5 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH4-2O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC5H12 NC6H14 NC7H16 O O2 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 T TC4H9 VTHF point 4 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 to resolve AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H8 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OH-1 C5H11-1 C5H11-2 C5H11O2-1 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H91-5 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H112-5 C6H113-1 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H13-1 C6H13-2 C7H131-3 C7H131-4 C7H131-5 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH2-4 C7H14OOH2-4O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 T VTHF 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 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 to resolve AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H8 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10OH-1 C5H11-1 C5H11-2 C5H11O2-1 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H91-5 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H112-5 C6H113-1 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H13-1 C6H13-2 C7H131-3 C7H131-4 C7H131-5 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 T 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 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 AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHO C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H8 C4H10 C4H6 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C5H10-1 C5H10-2 C5H11-1 C5H11-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H12-1 C6H12-2 C6H12-3 C6H13-1 C6H13-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-3 C7H14O1-4 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 H H2 H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 N2 NC3H7 NC3H7CHO NC3H7O2 NC4H9CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 T 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 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 AC3H5CHO C2H C2H2 C2H3 C2H3CHO C2H4 C2H4O1-2 C2H5 C2H5CHO C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H8 C4H10 C4H6 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C5H10-1 C5H10-2 C5H11-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H12-1 C6H12-2 C6H12-3 C7H131-3 C7H131-7 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-2 C7H15O2-3 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH3 CH3O2 CH3OCH3 CH3OH CH4 H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5OH IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 N2 NC3H7 NC3H7O2 NC4H9CHO NC5H12 NC6H14 NC7H16 O2CHO PC4H9 SC2H4OH SC3H5CHO ############################################################################## .............................................................................. 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 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 81 82 83 84 to resolve AC3H5CHO C3H4-A C3H5-A C4H71-3 C4H71-4 C5H91-4 C5H92-5 C6H101-3 C6H101-4 C6H101-5 C7H132-5 C7H133-1 C7H133-6 C7H14-1 C7H14-2 C7H14-3 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [172] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 328.52 cm/s with roaming T = 900 K P = 101325.0 Pa gas: temperature 900 K pressure 101325 Pa density 0.414065 kg/m^3 mean mol. weight 30.5794 amu 1 kg 1 kmol ----------- ------------ enthalpy 5.7171e+05 1.748e+07 J internal energy 3.27e+05 9.999e+06 J entropy 8004.7 2.448e+05 J/K Gibbs function -6.6325e+06 -2.028e+08 J heat capacity c_p 1328.2 4.062e+04 J/K heat capacity c_v 1056.3 3.23e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ O2 0.204994 0.21451 -27.8599 N2 0.770779 0.706103 -24.8465 NC7H16 0.0242266 0.079387 -92.521 [ +651 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.171e-08 8.278 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 6.682e-08 7.36 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.349e-12 7.361 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.042e-16 7.361 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 2.002e-06 3.302 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.281e-05 2.625 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0005845 1.173 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.009987 -0.04854 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 5.695e-05 5.727 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001922 5.252 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0006487 4.765 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 AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H8 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H11-1 C5H11O2-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H13-1 C7H131-3 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC5H11CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 T VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 9.492e-06 6.263 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 AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H8 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H11-1 C5H11-2 C5H11O2-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H112-5 C6H113-1 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H13-1 C6H13-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH2-4 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H8O MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC5H12 NC6H14 NC7H16 O O2 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 T VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.424e-05 6.157 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-3 C3H8 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H91-5 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-4 C6H112-4 C6H112-5 C6H112-6 C6H113-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H13-1 C6H13-2 C7H131-3 C7H131-4 C7H131-5 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH1-3 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H8O MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC5H11CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 T TC4H9 VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.271e-05 5.953 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 AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-3 C3H8 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OH-1 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H91-5 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-4 C6H112-4 C6H112-5 C6H112-6 C6H113-1 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H13-1 C6H13-2 C7H131-3 C7H131-4 C7H131-5 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH4-2O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC5H12 NC6H14 NC7H16 O O2 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 T TC4H9 VTHF point 4 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 to resolve AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H8 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OH-1 C5H11-1 C5H11-2 C5H11O2-1 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H91-5 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H112-5 C6H113-1 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H13-1 C6H13-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 T VTHF 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 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 to resolve AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H8 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10OH-1 C5H11-1 C5H11-2 C5H11O2-1 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H91-5 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H113-1 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H13-1 C6H13-2 C7H131-3 C7H131-4 C7H131-5 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 T 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 52 53 to resolve AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHO C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H8 C4H10 C4H6 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C5H10-1 C5H10-2 C5H11-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H12-1 C6H12-2 C6H12-3 C6H13-1 C6H13-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-3 C7H14O1-4 C7H14O2-4 C7H14O2-5 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 H H2 H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 N2 NC3H7 NC3H7CHO NC3H7O2 NC4H9CHO NC5H12 NC6H14 NC7H16 O O2CHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 T 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 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 AC3H5CHO C2H C2H2 C2H3 C2H3CHO C2H4 C2H4O1-2 C2H5 C2H5CHO C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H8 C4H10 C4H6 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C5H10-1 C5H10-2 C5H11-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H12-1 C6H12-2 C6H12-3 C7H131-3 C7H131-7 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-2 CH2CCH2OH CH2CHO CH2CO CH2O CH3 CH3CHCO CH3CHO CH3CO CH3COCH3 CH3O2 CH3OCH3 CH3OH CH4 H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5OH IC3H7 IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 N2 NC3H7 NC4H9CHO NC5H12 NC6H14 NC7H16 O2CHO PC4H9 SC2H4OH SC3H5CHO ############################################################################## .............................................................................. 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 65 66 67 68 69 70 71 72 73 74 75 76 77 78 82 83 84 to resolve AC3H5CHO C3H4-A C3H5-A C4H71-3 C4H71-4 C5H91-4 C6H101-3 C6H101-4 C6H101-5 C7H132-5 C7H133-1 C7H133-6 C7H14-1 C7H14-2 C7H14-3 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [169] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 314.05 cm/s with roaming T = 900 K P = 101325.0 Pa gas: temperature 900 K pressure 101325 Pa density 0.417566 kg/m^3 mean mol. weight 30.8379 amu 1 kg 1 kmol ----------- ------------ enthalpy 5.6228e+05 1.734e+07 J internal energy 3.1962e+05 9.856e+06 J entropy 7997.8 2.466e+05 J/K Gibbs function -6.6358e+06 -2.046e+08 J heat capacity c_p 1355.9 4.181e+04 J/K heat capacity c_v 1086.2 3.35e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ O2 0.204233 0.211921 -27.8636 N2 0.767917 0.697583 -24.8502 NC7H16 0.02785 0.0904951 -92.3816 [ +651 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 8.248 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 8.018e-07 7.003 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.205e-11 7.034 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.212e-15 7.034 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 4.005e-06 3.001 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 6.842e-05 1.858 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 3.797e-05 5.81 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.208e-05 5.421 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002433 5.002 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0003464 6.139 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.001754 4.879 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 AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H8 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H11-1 C5H11O2-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H13-1 C7H131-3 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H8O MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 T VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 9.492e-06 6.126 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 AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H8 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H11-1 C5H11-2 C5H11O2-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H112-5 C6H113-1 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H13-1 C6H13-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H8O MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC5H12 NC6H14 NC7H16 O O2 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 T TC4H9 VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.898e-05 5.977 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H8 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H91-5 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-4 C6H112-4 C6H112-5 C6H112-6 C6H113-1 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H13-1 C6H13-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH2-4 C7H14OOH3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H8O MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC5H12 NC6H14 NC7H16 O O2 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 T TC4H9 VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 8.543e-05 5.111 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 19 to resolve AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COCH2 C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H8 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OH-1 C5H11-1 C5H11-2 C5H11O2-1 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-4 C6H112-4 C6H112-5 C6H113-1 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H13-1 C6H13-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 T TC4H9 VTHF point 4 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 28 to resolve AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H8 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10OH-1 C5H11-1 C5H11-2 C5H11O2-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H91-5 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H12-1 C6H12-2 C6H12-3 C6H13-1 C6H13-2 C7H131-3 C7H131-4 C7H131-5 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OCHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 T VTHF 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 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 to resolve AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H8 C4H10 C4H6 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H11-1 C5H11-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H12-1 C6H12-2 C6H12-3 C6H13-1 C6H13-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 T 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 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 AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHO C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H8 C4H10 C4H6 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C5H10-1 C5H10-2 C5H11-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H12-1 C6H12-2 C6H12-3 C6H13-1 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O2-4 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO H H2 H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 N2 NC3H7 NC3H7CHO NC3H7O2 NC4H9CHO NC5H12 NC6H14 NC7H16 O O2CHO OH PC2H4OH PC4H9 SC2H4OH SC3H5CHO SC4H9 ############################################################################## .............................................................................. 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 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 AC3H5CHO C2H3CHO C2H4 C2H4O1-2 C2H5 C2H5CHO C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H8 C4H10 C4H6 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H8-1 C4H8-2 C5H10-1 C5H10-2 C5H11-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H12-1 C6H12-2 C6H12-3 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H15-1 C7H15-2 C7H15-3 C7H15-4 CH2CHO CH2CO CH3 CH3CHCO CH3CHO CH3OH H2O2 HCO HO2 HOCHO IC3H7 IC4H10 IC4H7 IC4H7OH IC4H8 N2 NC3H7 NC4H9CHO NC5H12 NC6H14 NC7H16 O2CHO PC4H9 SC2H4OH SC3H5CHO ############################################################################## .............................................................................. 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 68 69 70 71 to resolve C3H5-A ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [154] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 251.95 cm/s with roaming T = 900 K P = 101325.0 Pa gas: temperature 900 K pressure 101325 Pa density 0.426205 kg/m^3 mean mol. weight 31.4759 amu 1 kg 1 kmol ----------- ------------ enthalpy 5.3966e+05 1.699e+07 J internal energy 3.0192e+05 9.503e+06 J entropy 7980.9 2.512e+05 J/K Gibbs function -6.6432e+06 -2.091e+08 J heat capacity c_p 1422.1 4.476e+04 J/K heat capacity c_v 1158 3.645e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ O2 0.202355 0.205716 -27.8729 N2 0.760854 0.677157 -24.8594 NC7H16 0.0367918 0.117127 -92.1032 [ +651 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.251e-07 7.613 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.517e-08 6.087 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 8.268e-12 6.079 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.547e-16 6.079 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 2.227 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002053 1.633 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.005261 0.1101 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 3.797e-05 5.869 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002162 5.188 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0008211 4.505 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.001847 5.017 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 AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H8 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H11-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O2-4 C6H12O2-5 C6H13-1 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H8O MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OCHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 T VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.695e-05 5.423 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0004325 4.627 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 to resolve AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H8 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H11-1 C5H11-2 C5H11O2-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O2-4 C6H12O2-5 C6H13-1 C6H13-2 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H8O MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OCHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 T VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001709 5.014 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 1 5 6 7 8 9 10 11 12 13 14 15 16 17 18 to resolve AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H8 C4H10 C4H6 C4H6CHO1-14 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H11-1 C5H11-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H13-1 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OCHO OH PC2H4OH PC4H9 SC2H4OH SC3H5CHO SC4H9 T VTHF point 1 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001709 4.614 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 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 to resolve AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H8 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H11-1 C5H11-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H12-1 C6H12-2 C6H12-3 C6H13-1 C6H13-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7O2 NC4H9CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OH PC2H4OH PC4H9 SC2H4OH SC3H5CHO SC4H9 T u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002563 4.549 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 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 38 to resolve AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H8 C4H10 C4H6 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C5H10-1 C5H10-2 C5H10O1-3 C5H11-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H12-1 C6H12-2 C6H12-3 C6H13-1 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O3-4 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-2 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH3 CH3O CH3O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC4H10 IC4H7 IC4H7OH IC4H8 N2 NC3H7 NC3H7CHO NC3H7O2 NC4H9CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OH PC2H4OH PC4H9 SC2H4OH SC3H5CHO SC4H9 T 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 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 to resolve AC3H5CHO C2H C2H2 C2H3 C2H3CHO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHO C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H8 C4H10 C4H6 C4H6CHO1-14 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H8-1 C4H8-2 C4H8O1-2 C5H10-1 C5H10-2 C5H11-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H12-1 C6H12-2 C6H12-3 C6H13-1 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H15-1 C7H15-2 C7H15-3 C7H15-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH3 CH3O CH3O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO H H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC4H10 IC4H7 IC4H7OH IC4H8 N2 NC3H7 NC3H7CHO NC4H9CHO NC5H12 NC6H14 NC7H16 O O2CHO OH PC4H9 SC2H4OH SC3H5CHO ############################################################################## .............................................................................. 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 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 AC3H5CHO C2H3CHO C2H4 C2H4O1-2 C2H5 C2H5CHO C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H8 C4H10 C4H6 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H8-1 C4H8-2 C5H10-1 C5H10-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H12-1 C6H12-2 C6H12-3 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H15-1 C7H15-2 C7H15-3 C7H15-4 CH2CHO CH2CO CH2O CH3CHCO CH3CHO CH3O CH3OH H2O2 HCCO HCO HO2 HOCHO IC3H7 IC4H10 IC4H7 IC4H7OH IC4H8 N2 NC3H7 NC4H9CHO NC5H12 NC6H14 NC7H16 O O2CHO PC4H9 SC2H4OH SC3H5CHO ############################################################################## .............................................................................. 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 54 55 56 57 58 59 60 61 62 63 to resolve C2H5 C3H5-A C4H71-3 C4H71-4 C5H91-4 C6H101-3 C6H101-4 C6H101-5 C7H132-4 NC3H7 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [138] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 101.59 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()
(-11.526566651544613, 347.99756822317568)
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 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 gas: temperature 300 K pressure 101325 Pa density 1.19939 kg/m^3 mean mol. weight 29.5257 amu 1 kg 1 kmol ----------- ------------ enthalpy -58453 -1.726e+06 J internal energy -1.4293e+05 -4.22e+06 J entropy 6822.1 2.014e+05 J/K Gibbs function -2.1051e+06 -6.215e+07 J heat capacity c_p 1030.7 3.043e+04 J/K heat capacity c_v 749.07 2.212e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ O2 0.208097 0.225528 -26.2314 N2 0.782444 0.742371 -23.2785 NC7H16 0.00945895 0.0321017 -131.66 [ +665 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 4.767 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.001946 3.923 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.01478 3.158 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 AC3H5CHO AC3H5OOH C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H3 C3H4-A C3H4-P C3H5-A C3H5O C3H5OH C3H6 C3H6COC2H5-1 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3O2 C4H8OOH2-3O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OOH1-2O2 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H11-1 C5H11O2-1 C5H11O2-2 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111O2-3 C6H111O2-4 C6H112-4 C6H112O2-1 C6H113O2-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OOH1-2O2 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H13-1 C6H13O2-1 C6H13O2H-1 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH2 CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5OH IC3H7 IC3H7O2 IC3H7O2H IC4H10 IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET24 NC6D1KET35 NC6D1KET46 NC6D1KET64 NC6H14 NC6KET13 NC6KET14 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H T VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002563 3.942 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.006568 2.893 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001233 5.287 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0003511 4.5 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 AC3H5CHO AC3H5OOH C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H3 C3H4-A C3H4-P C3H5-A C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H11-1 C5H11O2-1 C5H11O2-2 C5H11O2H-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-4 C6H112-4 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OOH1-3O2 C6H13O2-1 C6H13O2-2 C6H13O2H-1 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH2 CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H8O MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET13 NC5H11CHO NC5H12 NC5KET13 NC5KET24 NC6D1KET35 NC6H14 NC6KET13 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2C7H14OH-2 O2CHO OCHO OH PC2H4OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H T VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001709 5.304 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0006487 4.087 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 AC3H5CHO AC3H5OOH C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 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 C3H6OOH1-2O2 C3H6OOH1-3O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3O2 C4H8OOH2-3O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H11-1 C5H11O2-1 C5H11O2-2 C5H11O2H-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111O2-4 C6H111O2-5 C6H112-4 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O2-4 C6H12O2-5 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H13O2-1 C6H13O2H-1 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH2 CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET24 NC6H14 NC6KET13 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OH PC2H4OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9O2 T VTHF 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 AC3H5CHO C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COCH2 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 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OOH1-3O2 C5H11O2-1 C5H11O2-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12OOH1-3O2 C6H13O2-1 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH1-2O2 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH2 CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC5H11CHO NC5H12 NC5KET13 NC6H14 NC7H16 NC7KET13 NC7KET14 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2C7H14OH-2 O2CHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9O2 T VTHF 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 45 to resolve AC3H5CHO C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H8 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H11O2-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH1-2O2 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-3O2 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH2 CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC4H10 IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC4KET13 NC5H12 NC5KET13 NC7H16 NC7KET13 NC7KET14 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C6H12OH-1 O2C7H14OH-2 O2CHO OH PC2H4OH PC4H9O2 SC2H4OH SC3H5CHO T 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 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 to resolve AC3H5CHO C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COCH2 C2H5O2 C2H5OH C2H6 C3H3 C3H4-A C3H4-P C3H5-A C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H8 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H12-1 C6H12-2 C6H12-3 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH1-2O2 C7H14OOH1-3O2 C7H14OOH2-3O2 C7H14OOH2-4O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5O2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH2 CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OH CH4 CHCHCHO CO H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC4H10 IC4H7OH IC4H8 N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC5H12 NC7H16 NC7KET13 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET42 O O2 O2C2H4OH O2CHO OH PC2H4OH SC2H4OH SC3H5CHO T 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 38 39 40 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 to resolve AC3H5CHO C2H2 C2H3 C2H3CHO C2H4O1-2 C2H5 C2H5OH C2H6 C3H3 C3H4-A C3H4-P C3H5-A C3H6 C3H6O1-2 C3H8 C4H10 C4H6 C4H6CHO1-14 C4H71-3 C4H71-4 C4H7CHO1-1 C4H8-1 C4H8-2 C5H10-1 C5H10-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H12-1 C6H12-2 C6H12-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H15-1 C7H15-2 C7H15-3 C7H15O2-2 CH2 CH2CHO CH2CO CH3 CH3CHCO CH3CHO CH3COCH2O2 CH3O CH3OH CH4 CO H2O2 HCCO HCO HO2 HOCHO IC3H7 IC4H10 IC4H8 N2 NC3H7 NC7H16 O O2CHO OH SC2H4OH SC3H5CHO ############################################################################## .............................................................................. 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 44 91 92 93 94 95 96 to resolve C3H5-A C4H71-3 C7H132-4 CH3COCH2O2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [159] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 7.13 cm/s with roaming T = 300 K P = 101325.0 Pa **** 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 gas: temperature 300 K pressure 101325 Pa density 1.21559 kg/m^3 mean mol. weight 29.9245 amu 1 kg 1 kmol ----------- ------------ enthalpy -92841 -2.778e+06 J internal energy -1.7619e+05 -5.273e+06 J entropy 6781 2.029e+05 J/K Gibbs function -2.1271e+06 -6.365e+07 J heat capacity c_p 1042.6 3.12e+04 J/K heat capacity c_v 764.79 2.289e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ O2 0.206922 0.221266 -26.237 N2 0.778029 0.728342 -23.2841 NC7H16 0.0150489 0.0503922 -131.196 [ +665 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.602e-05 5.641 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002737 4.278 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.002078 3.927 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.01578 3.248 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 AC3H5CHO AC3H5OOH C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-3 C3H6COC2H5-1 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3O2 C4H8OOH2-3O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-4O2 C5H11O2-1 C5H11O2-2 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111O2-4 C6H111O2-6 C6H112-4 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H13O2-1 C6H13O2-2 C6H13O2H-1 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H8O IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET24 NC6H14 NC6KET13 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC4H9O2 SC4H9O2H T VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.898e-05 5.979 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 6.082e-05 5.658 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.218e-05 6.612 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001387 5.109 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002633 4.859 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.172e-05 6.402 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 AC3H5CHO AC3H5OOH C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5CO C2H5COC2H3 C2H5COC2H4P C2H5COC2H4S C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6COC2H5-1 C3H6COCH3-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H6CHO1-44 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7O C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OH-1O2 C4H8OH-2O2 C4H8OOH1-2 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C4H8OOH2-3 C4H8OOH2-3O2 C4H8OOH2-4 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10CHO-1 C5H10CHO-2 C5H10CHO-3 C5H10CHO-4 C5H10CHO-5 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OH-2 C5H10OOH1-2 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4 C5H10OOH1-4O2 C5H10OOH2-1O2 C5H10OOH2-3 C5H10OOH2-3O2 C5H10OOH2-4 C5H10OOH2-4O2 C5H10OOH2-5O2 C5H10OOH3-1O2 C5H10OOH3-2O2 C5H11-1 C5H11-2 C5H11O-1 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H11O2H-3 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH4-6O2 C6H101OOH5-3 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H111O2H-5 C6H111O2H-6 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-4 C6H112O2-5 C6H112O2-6 C6H112O2H-4 C6H112O2H-5 C6H112O2H-6 C6H113-1 C6H113O2-1 C6H113O2-2 C6H113O2H-1 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4 C6H12OOH1-4O2 C6H12OOH1-5O2 C6H12OOH2-3O2 C6H12OOH2-4O2 C6H12OOH2-5O2 C6H12OOH3-1O2 C6H12OOH3-2O2 C6H12OOH3-4O2 C6H12OOH3-5O2 C6H13-1 C6H13-2 C6H13-3 C6H13O-1 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C6H13O2H-3 C7H131-3 C7H131-4 C7H131-5 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-6 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-1 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH1-5O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O-2 C7H15O-3 C7H15O-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OCHO CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CHOOCOCH3 CH3CO CH3CO2 CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2 CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CH2OCHO HO2CHO HOC3H6O2 HOCH2O HOCH2O2 HOCHO IC3H5OH IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H8 IC4H9O2 IC4H9O2H MVOX N2 NC3H7 NC3H7CHO NC3H7CO NC3H7COC2H4P NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9CO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET14 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET21 NC5KET23 NC5KET24 NC5KET25 NC5KET31 NC5KET32 NC6D1KET35 NC6D1KET46 NC6D1KET53 NC6D1KET64 NC6H14 NC6KET12 NC6KET13 NC6KET14 NC6KET23 NC6KET24 NC6KET25 NC6KET31 NC6KET35 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C6H12OH-3 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CH2OCH2O2H O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC3H5CO SC4H8OH SC4H9 SC4H9O2 SC4H9O2H T TC4H9O2 TC4H9O2H VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.136e-05 5.568 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 AC3H5CHO AC3H5OOH C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6COC2H5-1 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OH-1O2 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10CHO-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-1O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H10OOH3-2O2 C5H11-1 C5H11-2 C5H11O-1 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H11O2H-3 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH4-6O2 C6H101OOH5-3 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H111O2H-5 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-5 C6H112O2-6 C6H112O2H-4 C6H113-1 C6H113O2-1 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H12OOH2-5O2 C6H13-1 C6H13-2 C6H13O-1 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-1 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH1-5O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O-2 C7H15O-3 C7H15O-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CH2OCHO HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H9O2 IC4H9O2H IO2C4H8OH MVOX N2 NC3H7 NC3H7CHO NC3H7COC2H4P NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET12 NC4KET13 NC4KET14 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET23 NC5KET24 NC5KET31 NC5KET32 NC6D1KET35 NC6D1KET46 NC6H14 NC6KET12 NC6KET13 NC6KET14 NC6KET24 NC6KET25 NC6KET35 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H T TC4H9 TC4H9O2 TC4H9O2H VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002563 4.664 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 AC3H5CHO AC3H5OOH C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-4 C6H112O2-5 C6H112O2H-4 C6H113-1 C6H113O2-1 C6H113O2-2 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H12OOH2-5O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET12 NC4KET13 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET23 NC5KET24 NC6D1KET35 NC6D1KET46 NC6H14 NC6KET13 NC6KET14 NC6KET24 NC6KET25 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C6H12OH-3 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H T TC4H9 TC4H9O2 VTHF 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 AC3H5CHO AC3H5OOH C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112O2-1 C6H112O2-5 C6H112O2H-4 C6H113O2-1 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OH-3 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET24 NC6D1KET35 NC6H14 NC6KET13 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H T TC4H9 TC4H9O2 VTHF 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 AC3H5CHO AC3H5OOH C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OH-1 C5H10OOH1-3O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112O2-1 C6H113O2-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-3O2 C6H12OOH2-4O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET24 NC6H14 NC6KET13 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H T TC4H9 TC4H9O2 VTHF 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 to resolve AC3H5CHO C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHO C2H5COC2H4P C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET13 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-3 C4H8O1-4 C4H8OOH1-3O2 C4H8OOH2-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OOH1-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12OOH1-3O2 C6H13-1 C6H13O2-1 C6H13O2-2 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH2 CH2CHO CH2CO CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OH CH4 CHCHCHO CO EDHF H H2O2 HCCO HCCOH HCO HO2 HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H7 IC3H7O2 IC3H7O2H IC4H10 IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC5H12 NC5KET13 NC5KET24 NC6H14 NC7H16 NC7KET13 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET42 NC7KET43 O O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2C7H14OH-2 O2CHO OH PC2H4OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9 SC4H9O2 ############################################################################## .............................................................................. 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 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 to resolve C2H5 C2H5COCH2 C2H5O2 C2H5OH C3H4-P C3H5-A C4H6 C4H71-3 C4H71-4 C4H7OOH1-4 C4H8-2 C4H8O1-3 C4H8OOH1-3O2 C5H10-2 C5H10OOH1-3O2 C5H11-1 C5H11O2-1 C5H11O2-2 C5H81-3 C5H81-4 C5H91-3 C5H92-4 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12OOH1-3O2 C6H13-1 C6H13O2-1 C6H13O2-2 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H14O1-3 C7H14O1-4 C7H14O2-4 C7H14O2-5 C7H14O3-5 C7H14OOH1-2O2 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH2CHO CH3COCH2 CH3COCH2O2 CH3O CH3O2 HOC3H6O2 IC3H7 IC3H7O2 IC4H10 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC4KET13 NC7KET13 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET42 NC7KET43 O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2C7H14OH-2 PC2H4OH PC4H9 PC4H9O2 SC4H9 SC4H9O2 ############################################################################## .............................................................................. 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 53 54 55 56 57 58 59 60 61 62 to resolve C7H15-1 C7H15-2 C7H15-3 C7H15-4 NC3H7O2 PC4H9O2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [177] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 29.49 cm/s with roaming T = 300 K P = 101325.0 Pa **** 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 gas: temperature 300 K pressure 101325 Pa density 1.22629 kg/m^3 mean mol. weight 30.1879 amu 1 kg 1 kmol ----------- ------------ enthalpy -1.1505e+05 -3.473e+06 J internal energy -1.9768e+05 -5.968e+06 J entropy 6754 2.039e+05 J/K Gibbs function -2.1413e+06 -6.464e+07 J heat capacity c_p 1050.4 3.171e+04 J/K heat capacity c_v 774.95 2.339e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ O2 0.206147 0.218513 -26.2408 N2 0.775112 0.719281 -23.2879 NC7H16 0.0187406 0.0622065 -130.976 [ +665 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 5.9 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001825 5.152 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 8.118e-06 6.53 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002081 4.859 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H4S C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6COCH3-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H6CHO1-44 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7O C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OH-1O2 C4H8OH-2O2 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C4H8OOH2-3 C4H8OOH2-3O2 C4H8OOH2-4 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10CHO-1 C5H10CHO-2 C5H10CHO-3 C5H10CHO-4 C5H10CHO-5 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OH-2 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-1O2 C5H10OOH2-3O2 C5H10OOH2-4 C5H10OOH2-4O2 C5H10OOH3-2O2 C5H11-1 C5H11-2 C5H11-3 C5H11O-1 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H11O2H-3 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH4-6O2 C6H101OOH5-3 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H111O2H-5 C6H111O2H-6 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-4 C6H112O2-5 C6H112O2-6 C6H112O2H-4 C6H112O2H-5 C6H113-1 C6H113O2-1 C6H113O2-2 C6H113O2H-1 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-3 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OH-2 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H12OOH2-5O2 C6H12OOH3-5O2 C6H13-1 C6H13-2 C6H13-3 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C6H13O2H-3 C7H131-3 C7H131-4 C7H131-5 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-6 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-1 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O-2 C7H15O-3 C7H15O-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CC4H8O CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2 CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CH2OCHO HO2CHO HOC3H6O2 HOCH2O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H7OH IC4H8 IC4H8O IC4H9 IC4H9O2 IC4H9O2H MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET21 NC5KET23 NC5KET24 NC5KET31 NC5KET32 NC6D1KET46 NC6H14 NC6KET13 NC6KET14 NC6KET24 NC6KET35 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C6H12OH-3 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC3H5CO SC4H8OH SC4H9 SC4H9O2 SC4H9O2H T TC3H6OHCHO TC4H9 TC4H9O2 TC4H9O2H VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.068e-05 5.808 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.602e-06 6.716 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001299 5.167 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5CO C2H5COC2H3 C2H5COC2H4P C2H5COC2H4S C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H6CHO1-44 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7O C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OH-1O2 C4H8OH-2O2 C4H8OOH1-2 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1 C4H8OOH2-1O2 C4H8OOH2-3 C4H8OOH2-3O2 C4H8OOH2-4 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10CHO-1 C5H10CHO-2 C5H10CHO-3 C5H10CHO-4 C5H10CHO-5 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OH-2 C5H10OOH1-2 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4 C5H10OOH1-4O2 C5H10OOH2-1O2 C5H10OOH2-3 C5H10OOH2-3O2 C5H10OOH2-4 C5H10OOH2-4O2 C5H10OOH2-5O2 C5H10OOH3-1O2 C5H10OOH3-2O2 C5H11-1 C5H11-2 C5H11-3 C5H11O-1 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H11O2H-3 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H91-5 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH4-6O2 C6H101OOH5-3 C6H101OOH6-4 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H111O2H-5 C6H111O2H-6 C6H112-4 C6H112-5 C6H112-6 C6H112O2-1 C6H112O2-4 C6H112O2-5 C6H112O2-6 C6H112O2H-4 C6H112O2H-5 C6H112O2H-6 C6H113-1 C6H113O2-1 C6H113O2-2 C6H113O2H-1 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-3 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OH-2 C6H12OH-3 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4 C6H12OOH1-4O2 C6H12OOH2-3O2 C6H12OOH2-4 C6H12OOH2-4O2 C6H12OOH2-5O2 C6H12OOH3-1O2 C6H12OOH3-5O2 C6H13-1 C6H13-2 C6H13-3 C6H13O-1 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C6H13O2H-3 C7H131-3 C7H131-4 C7H131-5 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-6 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-1 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH1-5O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O-2 C7H15O-3 C7H15O-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CC4H8O CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OCHO CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2 CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CH2OCHO HO2CHO HOC3H6O2 HOCH2O HOCH2O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H7OH IC4H8 IC4H8O IC4H9 IC4H9O2 IC4H9O2H MVOX N2 NC3H7 NC3H7CHO NC3H7CO NC3H7COC2H4P NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9CO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET14 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET21 NC5KET23 NC5KET24 NC5KET25 NC5KET31 NC5KET32 NC6D1KET46 NC6D1KET64 NC6H14 NC6KET13 NC6KET14 NC6KET24 NC6KET25 NC6KET31 NC6KET35 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C6H12OH-3 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CH2OCH2O2H O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC3H5CO SC4H8OH SC4H9 SC4H9O2 SC4H9O2H T TC3H6OHCHO TC4H9 TC4H9O2 TC4H9O2H VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.068e-05 5.785 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0004105 4.311 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H4S C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6COC2H5-1 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OH-1O2 C4H8OH-2O2 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C4H8OOH2-3 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10CHO-2 C5H10CHO-3 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OH-2 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-1O2 C5H10OOH2-3O2 C5H10OOH2-4 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O-1 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H11O2H-3 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH5-3 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H111O2H-5 C6H111O2H-6 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-4 C6H112O2-5 C6H112O2H-4 C6H113-1 C6H113O2-1 C6H113O2-2 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H13-1 C6H13-2 C6H13O-1 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-1 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O-2 C7H15O-3 C7H15O-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET23 NC5KET24 NC6H14 NC6KET13 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC4H8OH SC4H9 SC4H9O2 SC4H9O2H T TC4H9 TC4H9O2 VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001139 5.124 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 21 22 to resolve AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6COC2H5-1 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OH-1O2 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C4H8OOH2-3 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OH-2 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4 C5H10OOH2-4O2 C5H10OOH3-2O2 C5H11-1 C5H11-2 C5H11O-1 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH5-3 C6H101OOH5-3O2 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H111O2H-5 C6H111O2H-6 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-4 C6H112O2-5 C6H112O2-6 C6H112O2H-4 C6H113-1 C6H113O2-1 C6H113O2-2 C6H113O2H-1 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H12OOH2-5O2 C6H12OOH3-5O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-1 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O-2 C7H15O-3 C7H15O-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H9 IC4H9O2 IO2C4H8OH MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET12 NC4KET13 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET23 NC5KET24 NC6H14 NC6KET13 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C6H12OH-3 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC4H8OH SC4H9 SC4H9O2 SC4H9O2H T TC4H9 TC4H9O2 TC4H9O2H VTHF point 4 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002563 4.772 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 to resolve AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH5-3 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-4 C6H112O2-5 C6H112O2H-4 C6H113-1 C6H113O2-1 C6H113O2-2 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET23 NC5KET24 NC6D1KET35 NC6H14 NC6KET13 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H T TC4H9 TC4H9O2 VTHF 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 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 AC3H5CHO AC3H5OOH C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OH-1 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-5 C6H113O2-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET24 NC6H14 NC6KET13 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H T TC4H9 TC4H9O2 VTHF 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 to resolve AC3H5CHO AC3H5OOH C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHO C2H5COC2H4P C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-3 C4H8O1-4 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OH-1 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112O2-1 C6H112O2-5 C6H113O2-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-3O2 C6H12OOH2-4O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO EDHF ETES1 H H2 H2O2 HCCO HCCOH HCO HO2 HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC5H11CHO NC5H12 NC5KET13 NC5KET24 NC6H14 NC7H16 NC7KET13 NC7KET14 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H TC4H9 TC4H9O2 VTHF ############################################################################## .............................................................................. 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 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 to resolve AC3H5CHO C2H3 C2H5 C2H5CHO C2H5COC2H4P C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H3 C3H4-P C3H5-A C3H5-T C3H5O C3H6 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3O2 C3H8 C4H10 C4H6 C4H71-3 C4H71-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-3 C4H8OOH1-3O2 C4H8OOH2-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10OOH1-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12OOH1-3O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-3 C7H14O1-3 C7H14O1-4 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O3-4 C7H14O3-5 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH2CHO CH3 CH3CHCO CH3COCH2 CH3COCH2O2 CH3O CH3O2 CH3O2H HOC3H6O2 IC3H7 IC3H7O2 IC4H10 IC4H8 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC4KET13 NC5H12 NC5KET13 NC5KET24 NC7H16 NC7KET13 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET42 NC7KET43 O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2C7H14OH-2 O2CHO PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC4H9 SC4H9O2 TC4H9O2 ############################################################################## .............................................................................. 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 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 to resolve C2H5COCH2 C2H5O2 C4H7OOH1-4 C5H11-1 C5H11O2-1 C5H11O2-2 C5H9OOH1-4 C6H13-1 C6H13O2-1 C7H14OOH1-2O2 C7H14OOH1-3O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH3COCH2 IC3H7O2 NC3H7COCH2 NC3H7O2 NC7KET13 NC7KET24 NC7KET35 NC7KET42 O2C6H12OH-1 PC4H9 PC4H9O2 SC4H9 SC4H9O2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [181] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 39.70 cm/s with roaming T = 300 K P = 101325.0 Pa **** 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 gas: temperature 300 K pressure 101325 Pa density 1.23161 kg/m^3 mean mol. weight 30.3189 amu 1 kg 1 kmol ----------- ------------ enthalpy -1.2595e+05 -3.819e+06 J internal energy -2.0822e+05 -6.313e+06 J entropy 6740.7 2.044e+05 J/K Gibbs function -2.1482e+06 -6.513e+07 J heat capacity c_p 1054.2 3.196e+04 J/K heat capacity c_v 779.94 2.365e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ O2 0.205761 0.217162 -26.2426 N2 0.773663 0.714834 -23.2897 NC7H16 0.0205761 0.0680042 -130.883 [ +665 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.602e-05 5.755 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002737 5.465 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.412e-06 6.922 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 9.247e-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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H4S C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6COCH3-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H6CHO1-44 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7O C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OH-1O2 C4H8OH-2O2 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1 C4H8OOH2-1O2 C4H8OOH2-3 C4H8OOH2-3O2 C4H8OOH2-4 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10CHO-1 C5H10CHO-2 C5H10CHO-3 C5H10CHO-4 C5H10CHO-5 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OH-2 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-1O2 C5H10OOH2-3 C5H10OOH2-3O2 C5H10OOH2-4 C5H10OOH2-4O2 C5H10OOH3-2O2 C5H11-1 C5H11-2 C5H11-3 C5H11O-1 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H11O2H-3 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH4-6O2 C6H101OOH5-3 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H111O2H-5 C6H111O2H-6 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-4 C6H112O2-5 C6H112O2-6 C6H112O2H-4 C6H112O2H-5 C6H113-1 C6H113O2-1 C6H113O2-2 C6H113O2H-1 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-3 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OH-2 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-3O2 C6H12OOH2-4O2 C6H12OOH2-5O2 C6H12OOH3-5O2 C6H13-1 C6H13-2 C6H13-3 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C6H13O2H-3 C7H131-3 C7H131-4 C7H131-5 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-6 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-1 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O-2 C7H15O-3 C7H15O-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CC4H8O CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2 CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CH2OCHO HO2CHO HOC3H6O2 HOCH2O2 HOCHO IC3H5CHO IC3H5OH IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H7OH IC4H8 IC4H8O IC4H9 IC4H9O2 IC4H9O2H MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET21 NC5KET23 NC5KET24 NC5KET31 NC5KET32 NC6D1KET46 NC6H14 NC6KET13 NC6KET14 NC6KET24 NC6KET25 NC6KET35 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C6H12OH-3 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CH2OCH2O2H O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC3H5CO SC4H8OH SC4H9 SC4H9O2 SC4H9O2H T TC3H6OHCHO TC4H9 TC4H9O2 TC4H9O2H VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.068e-05 5.82 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.702e-06 6.561 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 9.742e-05 5.326 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5CO C2H5COC2H3 C2H5COC2H4P C2H5COC2H4S C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H6CHO1-44 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7O C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OH-1O2 C4H8OH-2O2 C4H8OOH1-2 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1 C4H8OOH2-1O2 C4H8OOH2-3 C4H8OOH2-3O2 C4H8OOH2-4 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10CHO-1 C5H10CHO-2 C5H10CHO-3 C5H10CHO-4 C5H10CHO-5 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OH-2 C5H10OOH1-2 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4 C5H10OOH1-4O2 C5H10OOH2-1O2 C5H10OOH2-3 C5H10OOH2-3O2 C5H10OOH2-4 C5H10OOH2-4O2 C5H10OOH2-5O2 C5H10OOH3-1O2 C5H10OOH3-2O2 C5H11-1 C5H11-2 C5H11-3 C5H11O-1 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H11O2H-3 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H91-5 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH4-6O2 C6H101OOH5-3 C6H101OOH6-4 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H111O2H-5 C6H111O2H-6 C6H112-4 C6H112-5 C6H112-6 C6H112O2-1 C6H112O2-4 C6H112O2-5 C6H112O2-6 C6H112O2H-4 C6H112O2H-5 C6H112O2H-6 C6H113-1 C6H113O2-1 C6H113O2-2 C6H113O2H-1 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-3 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OH-2 C6H12OH-3 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4 C6H12OOH1-4O2 C6H12OOH2-3O2 C6H12OOH2-4 C6H12OOH2-4O2 C6H12OOH2-5O2 C6H12OOH3-1O2 C6H12OOH3-4O2 C6H12OOH3-5O2 C6H13-1 C6H13-2 C6H13-3 C6H13O-1 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C6H13O2H-3 C7H131-3 C7H131-4 C7H131-5 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-6 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-1 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH1-5O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O-2 C7H15O-3 C7H15O-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CC4H8O CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OCHO CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2 CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CH2OCHO HO2CHO HOC3H6O2 HOCH2O HOCH2O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H7OH IC4H8 IC4H8O IC4H9 IC4H9O2 IC4H9O2H MVOX N2 NC3H7 NC3H7CHO NC3H7CO NC3H7COC2H4P NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9CO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET14 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET21 NC5KET23 NC5KET24 NC5KET25 NC5KET31 NC5KET32 NC6D1KET46 NC6D1KET64 NC6H14 NC6KET13 NC6KET14 NC6KET24 NC6KET25 NC6KET31 NC6KET35 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C6H12OH-3 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CH2OCH2O2H O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC3H5CO SC4H8OH SC4H9 SC4H9O2 SC4H9O2H T TC3H6OHCHO TC4H9 TC4H9O2 TC4H9O2H VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.068e-05 5.804 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002737 4.327 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H4S C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6COC2H5-1 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OH-1O2 C4H8OH-2O2 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C4H8OOH2-3 C4H8OOH2-3O2 C4H8OOH2-4 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10CHO-2 C5H10CHO-3 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OH-2 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-1O2 C5H10OOH2-3O2 C5H10OOH2-4 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O-1 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H11O2H-3 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH5-3 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H111O2H-5 C6H111O2H-6 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-4 C6H112O2-5 C6H112O2-6 C6H112O2H-4 C6H113-1 C6H113O2-1 C6H113O2-2 C6H113O2H-1 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H12OOH2-5O2 C6H12OOH3-5O2 C6H13-1 C6H13-2 C6H13O-1 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-1 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O-2 C7H15O-3 C7H15O-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET23 NC5KET24 NC6H14 NC6KET13 NC6KET14 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC4H8OH SC4H9 SC4H9O2 SC4H9O2H T TC4H9 TC4H9O2 VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001139 4.929 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 10 11 12 13 14 15 16 17 18 19 20 22 to resolve AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6COC2H5-1 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7O C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OH-1O2 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C4H8OOH2-3 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OH-2 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-1O2 C5H10OOH2-3O2 C5H10OOH2-4 C5H10OOH2-4O2 C5H10OOH3-2O2 C5H11-1 C5H11-2 C5H11O-1 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH5-3 C6H101OOH5-3O2 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H111O2H-5 C6H111O2H-6 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-4 C6H112O2-5 C6H112O2-6 C6H112O2H-4 C6H113-1 C6H113O2-1 C6H113O2-2 C6H113O2H-1 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H12OOH2-5O2 C6H12OOH3-5O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-1 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O-2 C7H15O-3 C7H15O-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H9 IC4H9O2 IO2C4H8OH MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET12 NC4KET13 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET23 NC5KET24 NC6H14 NC6KET13 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C6H12OH-3 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC4H8OH SC4H9 SC4H9O2 SC4H9O2H T TC4H9 TC4H9O2 TC4H9O2H VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002563 4.777 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 to resolve AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-1O2 C4H8OOH2-3 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O-1 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH3-5O2 C6H101OOH5-3 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-4 C6H112O2-5 C6H112O2H-4 C6H113-1 C6H113O2-1 C6H113O2-2 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O-3 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET23 NC5KET24 NC6D1KET35 NC6H14 NC6KET13 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H T TC4H9 TC4H9O2 VTHF 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 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OH-1 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-4 C6H112O2-5 C6H113-1 C6H113O2-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET24 NC6H14 NC6KET13 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H T TC4H9 TC4H9O2 VTHF 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 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 to resolve AC3H5CHO AC3H5OOH C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHO C2H5COC2H4P C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OH-1 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112O2-1 C6H112O2-5 C6H113O2-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-3O2 C6H12OOH2-4O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO EDHF ETES1 H H2 H2O2 HCCO HCCOH HCO HO2 HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC5H11CHO NC5H12 NC5KET13 NC5KET24 NC6H14 NC7H16 NC7KET13 NC7KET14 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H TC4H9 TC4H9O2 VTHF ############################################################################## .............................................................................. 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 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 AC3H5CHO C2H3 C2H5 C2H5CHO C2H5COC2H4P C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H3 C3H4-A C3H4-P C3H5-A C3H5-T C3H5O C3H6 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3O2 C3H8 C4H10 C4H6 C4H71-3 C4H71-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-3 C4H8OOH1-3O2 C4H8OOH2-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10OOH1-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12OOH1-3O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-3 C7H14O1-3 C7H14O1-4 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH2CHO CH3 CH3CHCO CH3COCH2 CH3COCH2O2 CH3O CH3O2 CH3O2H HOC3H6O2 IC3H7 IC3H7O2 IC4H10 IC4H8 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC4KET13 NC5H12 NC5KET13 NC5KET24 NC7H16 NC7KET13 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET42 NC7KET43 O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2C7H14OH-2 O2CHO PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC4H9 SC4H9O2 TC4H9O2 ############################################################################## .............................................................................. 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 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 to resolve C2H5COCH2 C2H5O2 C4H7OOH1-4 C5H11-1 C5H11O2-1 C5H11O2-2 C5H9OOH1-4 C6H13-1 C6H13O2-1 C7H14OOH1-2O2 C7H14OOH1-3O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH3COCH2 IC3H7O2 NC3H7COCH2 NC3H7O2 NC7KET13 NC7KET24 NC7KET35 NC7KET42 O2C6H12OH-1 PC4H9 PC4H9O2 SC4H9 SC4H9O2 ############################################################################## .............................................................................. 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 68 69 70 to resolve C7H15-3 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [184] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 41.38 cm/s with roaming T = 300 K P = 101325.0 Pa **** 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 gas: temperature 300 K pressure 101325 Pa density 1.23691 kg/m^3 mean mol. weight 30.4494 amu 1 kg 1 kmol ----------- ------------ enthalpy -1.3672e+05 -4.163e+06 J internal energy -2.1864e+05 -6.657e+06 J entropy 6727.5 2.048e+05 J/K Gibbs function -2.155e+06 -6.562e+07 J heat capacity c_p 1057.9 3.221e+04 J/K heat capacity c_v 784.86 2.39e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ O2 0.205377 0.215828 -26.2445 N2 0.772218 0.710442 -23.2916 NC7H16 0.0224048 0.0737305 -130.798 [ +665 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 5.343 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001825 4.953 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 6.089e-06 6.568 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.082e-05 5.34 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H4S C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6COC2H5-1 C3H6COCH3-1 C3H6COCH3-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H6CHO1-44 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7O C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OH-1O2 C4H8OH-2O2 C4H8OOH1-2 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1 C4H8OOH2-1O2 C4H8OOH2-3 C4H8OOH2-3O2 C4H8OOH2-4 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10CHO-1 C5H10CHO-2 C5H10CHO-3 C5H10CHO-4 C5H10CHO-5 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OH-2 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-1O2 C5H10OOH2-3 C5H10OOH2-3O2 C5H10OOH2-4 C5H10OOH2-4O2 C5H10OOH3-1O2 C5H10OOH3-2O2 C5H11-1 C5H11-2 C5H11-3 C5H11O-1 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H11O2H-3 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH4-6O2 C6H101OOH5-3 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H111O2H-5 C6H111O2H-6 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-4 C6H112O2-5 C6H112O2-6 C6H112O2H-4 C6H112O2H-5 C6H113-1 C6H113O2-1 C6H113O2-2 C6H113O2H-1 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-3 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OH-2 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-3O2 C6H12OOH2-4O2 C6H12OOH2-5O2 C6H12OOH3-5O2 C6H13-1 C6H13-2 C6H13-3 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C6H13O2H-3 C7H131-3 C7H131-4 C7H131-5 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-6 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-1 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH1-5O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O-2 C7H15O-3 C7H15O-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CC4H8O CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OCHO CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2 CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CH2OCHO HO2CHO HOC3H6O2 HOCH2O2 HOCH2O2H HOCHO IC3H5OH IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H7OH IC4H8 IC4H8O IC4H9 IC4H9O2 IC4H9O2H MVOX N2 NC3H7 NC3H7CHO NC3H7CO NC3H7COC2H4P NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET14 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET21 NC5KET23 NC5KET24 NC5KET25 NC5KET31 NC5KET32 NC6D1KET46 NC6D1KET64 NC6H14 NC6KET13 NC6KET14 NC6KET24 NC6KET25 NC6KET35 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C6H12OH-3 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CH2OCH2O2H O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC3H5CO SC4H8OH SC4H9 SC4H9O2 SC4H9O2H T TC4H9 TC4H9O2 TC4H9O2H VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.068e-05 5.841 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.014e-05 6.317 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.773e-05 5.341 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5CO C2H5COC2H3 C2H5COC2H4P C2H5COC2H4S C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6COC2H5-1 C3H6COCH3-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H6CHO1-44 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7O C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OH-1O2 C4H8OH-2O2 C4H8OOH1-2 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1 C4H8OOH2-1O2 C4H8OOH2-3 C4H8OOH2-3O2 C4H8OOH2-4 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10CHO-1 C5H10CHO-2 C5H10CHO-3 C5H10CHO-4 C5H10CHO-5 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OH-2 C5H10OOH1-2 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4 C5H10OOH1-4O2 C5H10OOH2-1O2 C5H10OOH2-3 C5H10OOH2-3O2 C5H10OOH2-4 C5H10OOH2-4O2 C5H10OOH2-5O2 C5H10OOH3-1O2 C5H10OOH3-2O2 C5H11-1 C5H11-2 C5H11-3 C5H11O-1 C5H11O-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H11O2H-3 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H91-5 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH4-6O2 C6H101OOH5-3 C6H101OOH6-4 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H111O2H-5 C6H111O2H-6 C6H112-4 C6H112-5 C6H112-6 C6H112O2-1 C6H112O2-4 C6H112O2-5 C6H112O2-6 C6H112O2H-4 C6H112O2H-5 C6H112O2H-6 C6H113-1 C6H113O2-1 C6H113O2-2 C6H113O2H-1 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-3 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OH-2 C6H12OH-3 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4 C6H12OOH1-4O2 C6H12OOH2-3O2 C6H12OOH2-4 C6H12OOH2-4O2 C6H12OOH2-5O2 C6H12OOH3-1O2 C6H12OOH3-2O2 C6H12OOH3-4O2 C6H12OOH3-5O2 C6H13-1 C6H13-2 C6H13-3 C6H13O-1 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C6H13O2H-3 C7H131-3 C7H131-4 C7H131-5 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-6 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-1 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH1-5O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O-2 C7H15O-3 C7H15O-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CC4H8O CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OCHO CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2 CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CH2OCHO HO2CHO HOC3H6O2 HOCH2O HOCH2O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O IC3H7O2 IC3H7O2H IC4H10 IC4H7OH IC4H8 IC4H8O IC4H9 IC4H9O2 IC4H9O2H IC4KETII MVOX N2 NC3H7 NC3H7CHO NC3H7CO NC3H7COC2H4P NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9CO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET14 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET21 NC5KET23 NC5KET24 NC5KET25 NC5KET31 NC5KET32 NC6D1KET35 NC6D1KET46 NC6D1KET64 NC6H14 NC6KET12 NC6KET13 NC6KET14 NC6KET24 NC6KET25 NC6KET31 NC6KET35 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C6H12OH-3 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CH2OCH2O2H O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC3H5CO SC4H8OH SC4H9 SC4H9O2 SC4H9O2H T TC3H6OHCHO TC4H9 TC4H9O2 TC4H9O2H VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.068e-05 5.801 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002737 5.034 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H4S C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6COC2H5-1 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OH-1O2 C4H8OH-2O2 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C4H8OOH2-3 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10CHO-2 C5H10CHO-3 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OH-2 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-1O2 C5H10OOH2-3O2 C5H10OOH2-4 C5H10OOH2-4O2 C5H10OOH3-2O2 C5H11-1 C5H11-2 C5H11O-1 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH5-3 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H111O2H-5 C6H111O2H-6 C6H112-4 C6H112O2-1 C6H112O2-4 C6H112O2-5 C6H112O2-6 C6H112O2H-4 C6H113-1 C6H113O2-1 C6H113O2-2 C6H113O2H-1 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H12OOH2-5O2 C6H12OOH3-5O2 C6H13-1 C6H13-2 C6H13O-1 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-1 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O-2 C7H15O-3 C7H15O-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H9O2 IO2C4H8OH MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET23 NC5KET24 NC6H14 NC6KET13 NC6KET14 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC4H8OH SC4H9 SC4H9O2 SC4H9O2H T TC4H9 TC4H9O2 VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001709 4.956 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 22 23 to resolve AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6COC2H5-1 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C4H8OOH2-3 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OH-2 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-1O2 C5H10OOH2-3O2 C5H10OOH2-4 C5H10OOH2-4O2 C5H10OOH3-2O2 C5H11-1 C5H11-2 C5H11O-1 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH4-6O2 C6H101OOH5-3 C6H101OOH5-3O2 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H111O2H-5 C6H111O2H-6 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-4 C6H112O2-5 C6H112O2-6 C6H112O2H-4 C6H113-1 C6H113O2-1 C6H113O2-2 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H12OOH2-5O2 C6H12OOH3-5O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-1 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O-2 C7H15O-3 C7H15O-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H9O2 IC4H9O2H IO2C4H8OH MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET12 NC4KET13 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET23 NC5KET24 NC6D1KET46 NC6H14 NC6KET13 NC6KET14 NC6KET24 NC6KET35 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C6H12OH-3 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H8OH SC4H9 SC4H9O2 SC4H9O2H T TC4H9 TC4H9O2 TC4H9O2H VTHF 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 [51] 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-4 C6H112O2-5 C6H112O2H-4 C6H113-1 C6H113O2-1 C6H113O2-2 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET23 NC5KET24 NC6D1KET35 NC6H14 NC6KET13 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H T TC4H9 TC4H9O2 VTHF 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 40 to resolve AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OH-1 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-5 C6H113O2-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OH-3 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET24 NC6H14 NC6KET13 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H T TC4H9 TC4H9O2 VTHF 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 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 AC3H5CHO AC3H5OOH C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHO C2H5COC2H4P C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-3 C4H8O1-4 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OH-1 C5H10OOH1-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112O2-1 C6H113O2-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-3O2 C6H12OOH2-4O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO EDHF ETES1 H H2 H2O2 HCCO HCCOH HCO HO2 HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC5H12 NC5KET13 NC5KET24 NC6H14 NC7H16 NC7KET13 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET42 NC7KET43 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H TC4H9 TC4H9O2 VTHF ############################################################################## .............................................................................. 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 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 to resolve AC3H5CHO C2H5 C2H5CHO C2H5COC2H4P C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H3 C3H4-A C3H4-P C3H5-A C3H5-T C3H5O C3H6 C3H6OOH1-2O2 C3H8 C4H10 C4H6 C4H71-3 C4H71-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-3 C4H8OOH1-3O2 C4H8OOH2-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10OOH1-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111O2-4 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12OOH1-3O2 C6H13-1 C6H13O2-1 C6H13O2-2 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14O1-3 C7H14O1-4 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O3-4 C7H14O3-5 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH2CHO CH3 CH3CHCO CH3COCH2 CH3COCH2O2 CH3O CH3O2 CH3O2H HOC3H6O2 IC3H7 IC3H7O2 IC4H10 IC4H8 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC4KET13 NC5H12 NC5KET24 NC7H16 NC7KET13 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET42 NC7KET43 O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2C7H14OH-2 O2CHO PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC4H9 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 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 to resolve C2H5COCH2 C2H5O2 C4H7OOH1-4 C5H11-1 C5H11O2-1 C5H11O2-2 C5H9OOH1-4 C6H13O2-1 C7H14OOH1-3O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH3COCH2 IC3H7O2 NC3H7O2 NC7KET13 NC7KET24 NC7KET35 NC7KET42 O2C6H12OH-1 PC4H9 PC4H9O2 SC4H9O2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [185] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 39.63 cm/s with roaming T = 300 K P = 101325.0 Pa **** 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 gas: temperature 300 K pressure 101325 Pa density 1.2422 kg/m^3 mean mol. weight 30.5794 amu 1 kg 1 kmol ----------- ------------ enthalpy -1.4735e+05 -4.506e+06 J internal energy -2.2892e+05 -7e+06 J entropy 6714.5 2.053e+05 J/K Gibbs function -2.1617e+06 -6.61e+07 J heat capacity c_p 1061.6 3.246e+04 J/K heat capacity c_v 789.73 2.415e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ O2 0.204994 0.21451 -26.2464 N2 0.770779 0.706103 -23.2935 NC7H16 0.0242266 0.079387 -130.72 [ +665 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.695e-05 4.839 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001216 5.46 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.811e-06 7.14 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.11e-05 5.997 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0007022 4.529 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H4S C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6COC2H5-1 C3H6COCH3-1 C3H6COCH3-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H6CHO1-44 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7O C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OH-1O2 C4H8OH-2O2 C4H8OOH1-2 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1 C4H8OOH2-1O2 C4H8OOH2-3 C4H8OOH2-3O2 C4H8OOH2-4 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10CHO-1 C5H10CHO-2 C5H10CHO-3 C5H10CHO-4 C5H10CHO-5 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OH-2 C5H10OOH1-2 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4 C5H10OOH1-4O2 C5H10OOH2-1O2 C5H10OOH2-3 C5H10OOH2-3O2 C5H10OOH2-4 C5H10OOH2-4O2 C5H10OOH2-5O2 C5H10OOH3-1O2 C5H10OOH3-2O2 C5H11-1 C5H11-2 C5H11-3 C5H11O-1 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H11O2H-3 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH4-6O2 C6H101OOH5-3 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H111O2H-5 C6H111O2H-6 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-4 C6H112O2-5 C6H112O2-6 C6H112O2H-4 C6H112O2H-5 C6H113-1 C6H113O2-1 C6H113O2-2 C6H113O2H-1 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-3 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OH-2 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4 C6H12OOH1-4O2 C6H12OOH2-3O2 C6H12OOH2-4O2 C6H12OOH2-5O2 C6H12OOH3-1O2 C6H12OOH3-5O2 C6H13-1 C6H13-2 C6H13-3 C6H13O-1 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C6H13O2H-3 C7H131-3 C7H131-4 C7H131-5 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-6 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-1 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH1-5O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O-2 C7H15O-3 C7H15O-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CC4H8O CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OCHO CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2 CH3OCH2O2 CH3OCH2O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CH2OCHO HO2CHO HOC3H6O2 HOCH2O2 HOCH2O2H HOCHO IC3H5OH IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H7OH IC4H8 IC4H8O IC4H9O2 IC4H9O2H IC4KETII MVOX N2 NC3H7 NC3H7CHO NC3H7CO NC3H7COC2H4P NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET14 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET21 NC5KET23 NC5KET24 NC5KET25 NC5KET31 NC5KET32 NC6D1KET35 NC6D1KET46 NC6D1KET64 NC6H14 NC6KET12 NC6KET13 NC6KET14 NC6KET24 NC6KET25 NC6KET31 NC6KET35 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C6H12OH-3 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CH2OCH2O2H O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC3H5CO SC4H8OH SC4H9 SC4H9O2 SC4H9O2H T TC4H9 TC4H9O2 TC4H9O2H VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.068e-05 5.983 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 9.123e-05 5.459 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.924e-05 6.179 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 8.22e-05 5.576 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5CO C2H5COC2H3 C2H5COC2H4P C2H5COC2H4S C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6COC2H5-1 C3H6COCH3-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H6CHO1-44 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7O C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OH-1O2 C4H8OH-2O2 C4H8OOH1-2 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1 C4H8OOH2-1O2 C4H8OOH2-3 C4H8OOH2-3O2 C4H8OOH2-4 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10CHO-1 C5H10CHO-2 C5H10CHO-3 C5H10CHO-4 C5H10CHO-5 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OH-2 C5H10OOH1-2 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4 C5H10OOH1-4O2 C5H10OOH2-1O2 C5H10OOH2-3 C5H10OOH2-3O2 C5H10OOH2-4 C5H10OOH2-4O2 C5H10OOH2-5O2 C5H10OOH3-1O2 C5H10OOH3-2O2 C5H11-1 C5H11-2 C5H11-3 C5H11O-1 C5H11O-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H11O2H-3 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H91-5 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH4-6O2 C6H101OOH5-3 C6H101OOH6-4 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H111O2H-5 C6H111O2H-6 C6H112-4 C6H112-5 C6H112-6 C6H112O2-1 C6H112O2-4 C6H112O2-5 C6H112O2-6 C6H112O2H-4 C6H112O2H-5 C6H112O2H-6 C6H113-1 C6H113O2-1 C6H113O2-2 C6H113O2H-1 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-3 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OH-2 C6H12OOH1-2 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4 C6H12OOH1-4O2 C6H12OOH1-5O2 C6H12OOH2-1O2 C6H12OOH2-3O2 C6H12OOH2-4 C6H12OOH2-4O2 C6H12OOH2-5O2 C6H12OOH3-1O2 C6H12OOH3-2O2 C6H12OOH3-4O2 C6H12OOH3-5O2 C6H13-1 C6H13-2 C6H13-3 C6H13O-1 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C6H13O2H-3 C7H131-3 C7H131-4 C7H131-5 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-6 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-1 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH1-5O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O-2 C7H15O-3 C7H15O-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OCHO CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CHOOCOCH3 CH3CO CH3CO2 CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2 CH3OCH2O2 CH3OCH2O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CH2OCHO HO2CHO HOC3H6O2 HOCH2O HOCH2O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O IC3H7O2 IC3H7O2H IC4H10 IC4H7 IC4H7OH IC4H8 IC4H8O IC4H9O2 IC4H9O2H IC4KETII MVOX N2 NC3H7 NC3H7CHO NC3H7CO NC3H7COC2H4P NC3H7COCH2 NC3H7COCH3 NC3H7O NC3H7O2 NC3H7O2H NC4H9CHO NC4H9CO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET14 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET21 NC5KET23 NC5KET24 NC5KET25 NC5KET31 NC5KET32 NC6D1KET35 NC6D1KET46 NC6D1KET64 NC6H14 NC6KET12 NC6KET13 NC6KET14 NC6KET23 NC6KET24 NC6KET25 NC6KET31 NC6KET35 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C6H12OH-3 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CH2OCH2O2H O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC3H5CO SC4H8OH SC4H9 SC4H9O2 SC4H9O2H T TC4H9 TC4H9O2 TC4H9O2H VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.068e-05 5.873 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6COC2H5-1 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OH-1O2 C4H8OH-2O2 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C4H8OOH2-3 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OH-2 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-1O2 C5H10OOH2-3O2 C5H10OOH2-4 C5H10OOH2-4O2 C5H10OOH3-2O2 C5H11-1 C5H11-2 C5H11O-1 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H11O2H-3 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH5-3 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H111O2H-5 C6H111O2H-6 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-5 C6H112O2-6 C6H112O2H-4 C6H113O2-1 C6H113O2H-1 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H12OOH2-5O2 C6H13-1 C6H13-2 C6H13O-1 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-1 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH1-5O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O-2 C7H15O-3 C7H15O-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CH2OCHO HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H9O2 IC4H9O2H IO2C4H8OH MVOX N2 NC3H7 NC3H7CHO NC3H7COC2H4P NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET12 NC4KET13 NC4KET14 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET23 NC5KET24 NC5KET31 NC5KET32 NC6D1KET46 NC6H14 NC6KET13 NC6KET14 NC6KET24 NC6KET35 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC4H8OH SC4H9 SC4H9O2 SC4H9O2H T TC4H9O2 TC4H9O2H VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001709 4.552 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.00146 4.016 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-3 C3H6COC2H5-1 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O-1 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH5-3 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-4 C6H112O2-5 C6H112O2H-4 C6H113-1 C6H113O2-1 C6H113O2-2 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H12OOH2-5O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O-2 C7H15O-3 C7H15O-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET12 NC4KET13 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET23 NC5KET24 NC6D1KET46 NC6H14 NC6KET13 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H T TC4H9 TC4H9O2 VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001709 4.178 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.002919 4.846 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OOH1-2O2 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-4 C6H112O2-5 C6H112O2H-4 C6H113O2-1 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OH-3 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET24 NC6H14 NC6KET13 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H T TC4H9 TC4H9O2 VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0003844 4.89 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 44 to resolve AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H4P C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OH-1 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112O2-1 C6H113O2-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-3O2 C6H12OOH2-4O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C7H131-3 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC5H11CHO NC5H12 NC5KET13 NC5KET24 NC6H14 NC6KET13 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H T TC4H9 TC4H9O2 VTHF 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 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 AC3H5CHO C2H C2H2 C2H3 C2H3CHO C2H3CO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHO C2H5COC2H4P C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET13 C4H10 C4H6 C4H6CHO1-14 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-3 C4H8O1-4 C4H8OOH1-3O2 C4H8OOH2-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OH-1 C5H10OOH1-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12OOH1-3O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OH CH4 CHCHCHO EDHF H H2 H2O2 HCCO HCCOH HCO HO2 HOC3H6O2 HOCHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC5H12 NC5KET13 NC5KET24 NC6H14 NC7H16 NC7KET13 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET42 NC7KET43 O O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2C7H14OH-2 O2CHO OH PC2H4OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9 SC4H9O2 ############################################################################## .............................................................................. 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 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 76 77 to resolve AC3H5CHO C2H5 C2H5COCH2 C2H5O2 C2H5OH C3H3 C3H4-A C3H4-P C3H5-A C3H5O C3H6 C3H8 C4H6 C4H71-3 C4H71-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-3 C4H8OOH1-3O2 C5H10-1 C5H10-2 C5H10OOH1-3O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111O2-4 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12OOH1-3O2 C6H13-1 C6H13O2-1 C6H13O2-2 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H14-1 C7H14O1-3 C7H14O1-4 C7H14O2-4 C7H14O2-5 C7H14O3-5 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH2CHO CH3COCH2 CH3COCH2O2 CH3O CH3O2 CH3O2H HOC3H6O2 IC3H7 IC3H7O2 IC4H10 IC4H8 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC7H16 NC7KET13 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET42 NC7KET43 O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2C7H14OH-2 PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC4H9 SC4H9O2 ############################################################################## .............................................................................. 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 45 46 47 49 50 51 52 53 54 55 56 57 58 59 60 61 to resolve C2H5O2 C6H13O2-1 C7H14OOH2-4O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH3COCH2 NC3H7O2 PC4H9 PC4H9O2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [191] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 33.97 cm/s with roaming T = 300 K P = 101325.0 Pa **** 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 gas: temperature 300 K pressure 101325 Pa density 1.2527 kg/m^3 mean mol. weight 30.8379 amu 1 kg 1 kmol ----------- ------------ enthalpy -1.6824e+05 -5.188e+06 J internal energy -2.4912e+05 -7.682e+06 J entropy 6688.7 2.063e+05 J/K Gibbs function -2.1749e+06 -6.707e+07 J heat capacity c_p 1068.9 3.296e+04 J/K heat capacity c_v 799.28 2.465e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ O2 0.204233 0.211921 -26.2501 N2 0.767917 0.697583 -23.2972 NC7H16 0.02785 0.0904951 -130.58 [ +665 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 4.558 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.001297 4.063 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.002919 3.651 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.01478 4.51 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.1683 3.756 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6COC2H5-1 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10CHO-1 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OOH1-2O2 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11O-1 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112O2-1 C6H113O2-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H13-1 C6H13O2-1 C6H13O2-2 C6H13O2H-1 C6H13O2H-2 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CC4H8O CH CH2 CH2(S) CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H8O IC4H9O2 IC4H9O2H IC4KETII MVOX N2 NC3H7 NC3H7CHO NC3H7COC2H5 NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET23 NC5KET24 NC6D1KET35 NC6D1KET53 NC6D1KET64 NC6H14 NC6KET13 NC6KET14 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H T TC4H9O2 TC4H9O2H VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.848e-05 6.013 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001081 5.186 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 to resolve AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-3 C3H6COC2H5-1 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OOH1-2O2 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112O2-1 C6H113O2-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H13-1 C6H13O2-1 C6H13O2-2 C6H13O2H-1 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H8O IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET23 NC5KET24 NC6H14 NC6KET13 NC6KET14 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9O2 SC4H9O2H T TC4H9O2 VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.695e-05 5.779 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0009731 4.352 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0003079 4.416 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0003897 4.562 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.00148 5.097 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.003745 4.898 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.04266 4.563 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 6 7 8 9 10 11 12 13 14 15 16 17 18 to resolve AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-3 C3H6COC2H5-1 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H10OOH1-2O2 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112O2-1 C6H113O2-1 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OOH1-2O2 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H13-1 C6H13O2-1 C6H13O2-2 C6H13O2H-1 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET12 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET14 NC5KET23 NC5KET24 NC6D1KET35 NC6H14 NC6KET13 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H T TC4H9O2 VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002563 5.033 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.004379 5.33 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 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 to resolve AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OOH1-2O2 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-3O2 C4H8OOH2-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OOH1-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2H-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H112-4 C6H112O2-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O2-4 C6H12O2-5 C6H12OOH1-3O2 C6H13-1 C6H13O2-1 C6H13O2-2 C7H131-3 C7H131-7 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH1-2O2 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET24 NC6H14 NC6KET13 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2C7H14OH-2 O2CHO OCHO OH PC2H4OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H T VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0003844 4.975 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 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 to resolve AC3H5CHO C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H4P C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 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 C4H10 C4H6 C4H6CHO1-14 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OOH1-3O2 C5H11-1 C5H11O2-1 C5H11O2-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111O2-4 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12OOH1-3O2 C6H13O2-1 C6H13O2-2 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC5H11CHO NC5H12 NC5KET13 NC5KET24 NC6H14 NC7H16 NC7KET13 NC7KET14 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2C7H14OH-2 O2CHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 T VTHF 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 55 62 to resolve AC3H5CHO C2H C2H2 C2H3 C2H3CHO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHO C2H5COC2H4P C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H8 C3KET13 C4H10 C4H6 C4H6CHO1-14 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8OOH1-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10OOH1-3O2 C5H11-1 C5H11O2-1 C5H11O2-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H13O2-1 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH1-2O2 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-3O2 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH2 CH2(S) CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OH CH4 CHCHCHO H H2 H2O2 HCCO HCCOH HCO HO2 HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC4KET13 NC5H12 NC6H14 NC7H16 NC7KET13 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET42 NC7KET43 O O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2CHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9O2 ############################################################################## .............................................................................. 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 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 to resolve AC3H5CHO C2H4 C2H5 C2H5COCH2 C2H5O2 C2H5OH C2H6 C3H3 C3H4-A C3H4-P C3H5-A C3H6 C3H6O1-2 C3H8 C4H6 C4H71-3 C4H71-4 C4H7OOH1-4 C4H8-1 C4H8-2 C5H10-1 C5H10-2 C5H11O2-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-5 C5H9OOH1-4 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H12-1 C6H12-2 C6H12-3 C6H13O2-1 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-3 C7H14O1-4 C7H14O2-4 C7H14O2-5 C7H14O3-5 C7H14OOH1-2O2 C7H14OOH1-3O2 C7H14OOH2-3O2 C7H14OOH2-4O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5O2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH2CO CH3CHCO CH3COCH2 CH3COCH2O2 CH3O CH3O2 CH3O2H HCCO HCO IC3H7 IC4H8 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC5H12 NC7H16 NC7KET13 NC7KET24 NC7KET25 NC7KET31 NC7KET35 NC7KET36 NC7KET42 O2C2H4OH PC4H9 PC4H9O2 SC2H4OH SC4H9O2 ############################################################################## .............................................................................. 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 44 45 46 47 to resolve C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [159] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 16.25 cm/s with roaming T = 300 K P = 101325.0 Pa **** 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 gas: temperature 300 K pressure 101325 Pa density 1.27862 kg/m^3 mean mol. weight 31.4759 amu 1 kg 1 kmol ----------- ------------ enthalpy -2.1831e+05 -6.871e+06 J internal energy -2.9755e+05 -9.366e+06 J entropy 6626.5 2.086e+05 J/K Gibbs function -2.2062e+06 -6.944e+07 J heat capacity c_p 1086.3 3.419e+04 J/K heat capacity c_v 822.18 2.588e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ O2 0.202355 0.205716 -26.2593 N2 0.760854 0.677157 -23.3064 NC7H16 0.0367918 0.117127 -130.302 [ +665 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 4.369 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0005767 4.445 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0007298 4.762 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.001642 4.247 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.003695 3.436 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0187 3.951 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 AC3H5CHO AC3H5OOH C2H C2H2 C2H3 C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H4S C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6COC2H5-1 C3H6COCH3-1 C3H6COCH3-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10CHO-1 C5H10CHO-2 C5H10CHO-3 C5H10CHO-4 C5H10CHO-5 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OOH1-2O2 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-1O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O-1 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H11O2H-3 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH4-6O2 C6H101OOH5-3O2 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H112-4 C6H112O2-1 C6H112O2-5 C6H112O2H-4 C6H113O2-1 C6H113O2H-2 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OOH1-2O2 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-3O2 C6H12OOH2-4O2 C6H12OOH2-5O2 C6H13-1 C6H13O-1 C6H13O2-1 C6H13O2-2 C6H13O2H-1 C6H13O2H-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH1-5O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O-2 C7H15O-3 C7H15O-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CC4H8O CH2 CH2(S) CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CH2OCHO HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H7 IC4H7OH IC4H8 IC4H8O IC4H9O2 IC4H9O2H IC4KETII MVOX N2 NC3H7 NC3H7CHO NC3H7COC2H4P NC3H7COC2H5 NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET14 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET21 NC5KET23 NC5KET24 NC5KET25 NC5KET31 NC5KET32 NC6D1KET35 NC6D1KET36 NC6D1KET46 NC6D1KET53 NC6D1KET64 NC6H14 NC6KET12 NC6KET13 NC6KET14 NC6KET23 NC6KET24 NC6KET25 NC6KET35 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H T TC4H9O2 TC4H9O2H VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002563 4.681 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.006568 4.502 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.1122 3.799 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 AC3H5CHO AC3H5OOH C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-3 C3H6COC2H5-1 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OOH1-2O2 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-4O2 C5H11-1 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111O2-4 C6H111O2-6 C6H113O2-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OOH1-2O2 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H13-1 C6H13O2-1 C6H13O2-2 C6H13O2H-1 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH2 CH2(S) CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H8O IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET14 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET23 NC5KET24 NC6D1KET35 NC6D1KET46 NC6D1KET64 NC6H14 NC6KET12 NC6KET13 NC6KET14 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9O2 SC4H9O2H T VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002563 4.469 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.006568 3.885 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.03741 3.974 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 3 4 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 to resolve AC3H5CHO AC3H5OOH C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6COC2H5-1 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OOH1-2O2 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11O2-1 C5H11O2-2 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112O2-1 C6H113O2-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OOH1-2O2 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H13-1 C6H13O2-1 C6H13O2-2 C6H13O2H-1 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH2 CH2(S) CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H8O IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET14 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET23 NC5KET24 NC6D1KET35 NC6D1KET46 NC6D1KET64 NC6H14 NC6KET12 NC6KET13 NC6KET14 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9O2 SC4H9O2H T TC4H9O2 VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0003844 3.762 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.009853 3.722 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 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 36 37 38 39 40 41 42 43 44 45 to resolve AC3H5CHO AC3H5OOH C2H C2H2 C2H3 C2H3CHO C2H3CO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-3 C3H6COC2H5-1 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3O2 C4H8OOH2-3O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OOH1-2O2 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-4O2 C5H11-1 C5H11O2-1 C5H11O2-2 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H113O2-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OOH1-2O2 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H13-1 C6H13O2-1 C6H13O2-2 C6H13O2H-1 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH2 CH2(S) CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET23 NC5KET24 NC6H14 NC6KET13 NC6KET14 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9O2 SC4H9O2H T VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0003844 4.256 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 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 to resolve AC3H5CHO AC3H5OOH C2H2 C2H3 C2H3CHO C2H3CO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H3 C3H4-A C3H4-P C3H5-A C3H5O C3H5OH C3H6 C3H6CHO-3 C3H6O1-2 C3H6O1-3 C3H6OOH1-2O2 C3H6OOH1-3O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3O2 C4H8OOH2-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OOH1-2O2 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-4O2 C5H11-1 C5H11O2-1 C5H11O2-2 C5H11O2H-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111O2-4 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12OOH1-2O2 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H13O2-1 C6H13O2H-1 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH2 CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H6CO IC3H7 IC3H7O2 IC3H7O2H IC4H10 IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET12 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET14 NC5KET24 NC6H14 NC6KET13 NC6KET14 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OH PC2H4OH PC4H9 PC4H9O2 PC4H9O2H SC3H5CHO SC4H9O2 SC4H9O2H T VTHF 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 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 to resolve AC3H5CHO C2H3 C2H3CHO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5COC2H4P C2H5COCH2 C2H5O2 C2H5OH C2H6 C3H4-A C3H4-P C3H5-A C3H6 C3H6O1-2 C3H6O1-3 C3H8 C3KET13 C4H10 C4H6 C4H71-3 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8OOH1-3O2 C5H10-1 C5H10-2 C5H10OOH1-3O2 C5H11O2-1 C5H11O2-2 C5H81-3 C5H81-4 C5H91-3 C5H9OOH1-4 C6H101-3 C6H101-4 C6H101-5 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12OOH1-3O2 C6H13O2-1 C7H132-4 C7H133-1 C7H133-5 C7H14-1 C7H14OH-2 C7H14OOH1-2O2 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH2 CH2CHO CH2CO CH3 CH3CHCO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3O CH3O2 CH4 H HCCO HCO HO2 HOC3H6O2 IC3H5CHO IC3H7 IC3H7O2 IC4H10 IC4H7 IC4H8 N2 NC3H7 NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC4KET13 NC5H12 NC5KET13 NC5KET24 NC6KET13 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2C7H14OH-2 OH PC2H4OH PC4H9O2 SC3H5CHO SC4H9O2 ############################################################################## .............................................................................. 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 54 55 56 57 58 61 62 102 103 104 105 106 107 108 109 110 111 to resolve C2H5 C3H5-A C4H71-3 C6H101-3 C6H101-4 C6H101-5 C6H12-1 C7H132-4 C7H133-5 CH3COCH2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [185] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 4.82 cm/s with roaming T = 600 K P = 101325.0 Pa **** 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 gas: temperature 600 K pressure 101325 Pa density 0.599696 kg/m^3 mean mol. weight 29.5257 amu 1 kg 1 kmol ----------- ------------ enthalpy 2.6308e+05 7.768e+06 J internal energy 94121 2.779e+06 J entropy 7561.7 2.233e+05 J/K Gibbs function -4.274e+06 -1.262e+08 J heat capacity c_p 1114.5 3.291e+04 J/K heat capacity c_v 832.92 2.459e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ O2 0.208097 0.225528 -26.9416 N2 0.782444 0.742371 -23.9703 NC7H16 0.00945895 0.0321017 -98.712 [ +665 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 4.716 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0007298 4.492 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.001386 4.432 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.02367 1.45 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 AC3H5CHO AC3H5OOH C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H4S C2H5COC2H5 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 C3H6COC2H5-1 C3H6COCH3-1 C3H6COCH3-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 C4H8COCH3-1 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10CHO-2 C5H10CHO-3 C5H10CHO-5 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OOH1-2O2 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11O2-1 C5H11O2-2 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H113O2-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OOH1-2O2 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H13O2-1 C6H13O2H-1 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH2 CH2CH2CHO CH2CHO CH2CO CH2O CH3 CH3CHCO CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCH2O2H HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET14 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET23 NC5KET24 NC6D1KET35 NC6D1KET46 NC6H14 NC6KET13 NC6KET14 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC4H9O2 SC4H9O2H T VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001139 5.274 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.281e-05 5.962 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002598 4.785 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.004439 3.383 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 AC3H5CHO AC3H5OOH C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H4S C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 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 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10CHO-2 C5H10CHO-3 C5H10CHO-5 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112O2-1 C6H113O2-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H13-1 C6H13O2-1 C6H13O2-2 C6H13O2H-1 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH1-5O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH2 CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COC2H4P NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET14 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET23 NC5KET24 NC6D1KET35 NC6H14 NC6KET12 NC6KET13 NC6KET14 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H T VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001139 5.328 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.002919 3.384 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 AC3H5CHO AC3H5OOH C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3O2 C4H8OOH2-3O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OOH1-3O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2H-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-4 C6H112-4 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O2-4 C6H12O2-5 C6H12OOH1-3O2 C6H13-1 C6H13O2-1 C7H131-3 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET24 NC6H14 NC6KET13 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 T VTHF point 1 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 AC3H5CHO AC3H5OOH C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H8 C3KET12 C3KET13 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OOH1-3O2 C5H11-1 C5H11O2-1 C5H11O2-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-4 C6H112-4 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O2-5 C6H12OOH1-3O2 C6H13O2-1 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH1-2O2 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC4KET13 NC5H11CHO NC5H12 NC5KET13 NC6H14 NC7H16 NC7KET13 NC7KET14 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2C7H14OH-2 O2CHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 T VTHF 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 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 38 39 to resolve AC3H5CHO C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H8 C3KET13 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H11-1 C5H11O2-1 C5H11O2-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H13O2-1 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH1-2O2 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-3O2 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC4KET13 NC5H11CHO NC5H12 NC6H14 NC7H16 NC7KET13 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C6H12OH-1 O2C7H14OH-2 O2CHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9O2 T VTHF 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 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 AC3H5CHO C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHO C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H8 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H11O2-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH1-3O2 C7H14OOH2-3O2 C7H14OOH2-4O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5O2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH2 CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OH CH4 CHCHCHO CO EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC5H12 NC6H14 NC7H16 NC7KET13 NC7KET24 NC7KET25 NC7KET31 NC7KET35 NC7KET36 NC7KET42 O O2 O2C2H4OH O2CHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO T 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 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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 AC3H5CHO C2H2 C2H3 C2H3CHO C2H4 C2H5 C2H5COCH2 C2H5O2 C2H5OH C2H6 C3H3 C3H4-A C3H4-P C3H5-A C3H6 C3H8 C4H10 C4H6 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C5H10-1 C5H10-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H12-1 C6H12-2 C6H12-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14OOH1-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH2 CH2CHO CH2CO CH3 CH3CHCO CH3CHO CH3COCH2O2 CH3O2 CH3OH CH4 HCCO HCO HO2 HOCHO IC3H7 IC4H10 IC4H8 NC3H7 NC3H7O2 NC5H12 NC7H16 NC7KET24 NC7KET35 NC7KET42 O2CHO PC4H9O2 SC2H4OH SC3H5CHO ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [157] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 44.27 cm/s with roaming T = 600 K P = 101325.0 Pa **** 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 gas: temperature 600 K pressure 101325 Pa density 0.607797 kg/m^3 mean mol. weight 29.9245 amu 1 kg 1 kmol ----------- ------------ enthalpy 2.3564e+05 7.052e+06 J internal energy 68936 2.063e+06 J entropy 7535.8 2.255e+05 J/K Gibbs function -4.2858e+06 -1.283e+08 J heat capacity c_p 1147.3 3.433e+04 J/K heat capacity c_v 869.45 2.602e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ O2 0.206922 0.221266 -26.9472 N2 0.778029 0.728342 -23.976 NC7H16 0.0150489 0.0503922 -98.2477 [ +665 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.602e-05 5.875 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.711e-05 6.275 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0004384 4.464 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.00749 1.676 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H4S C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6COC2H5-1 C3H6COCH3-1 C3H6COCH3-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10CHO-1 C5H10CHO-2 C5H10CHO-3 C5H10CHO-4 C5H10CHO-5 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH4-6O2 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2H-4 C6H113-1 C6H113O2-1 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C6H13O2H-1 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH1-5O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CC4H8O CH CH2 CH2(S) CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CH2OCHO HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H8O IC4H8OOH-IO2 IC4H9O2 IC4H9O2H IC4KETII IO2C4H8OH MVOX N2 NC3H7 NC3H7CHO NC3H7COC2H4P NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET14 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET21 NC5KET23 NC5KET24 NC5KET31 NC5KET32 NC6D1KET35 NC6D1KET46 NC6D1KET64 NC6H14 NC6KET12 NC6KET13 NC6KET14 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC4H8OH SC4H9 SC4H9O2 SC4H9O2H T TC3H6OHCHO TC4H9 TC4H9O2 TC4H9O2H VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.797e-05 5.699 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0009731 3.896 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OH-2 C5H10OOH1-2O2 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11-3 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112-5 C6H112-6 C6H112O2-1 C6H112O2-4 C6H112O2-5 C6H112O2H-4 C6H113-1 C6H113O2-1 C6H113O2-2 C6H113O2H-2 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H13-1 C6H13-2 C6H13-3 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-1 C7H14OH-2 C7H14OH-3 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CC4H8O CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H8O IC4H9 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET14 NC5KET23 NC5KET24 NC6D1KET35 NC6D1KET46 NC6H14 NC6KET13 NC6KET14 NC6KET24 NC6KET25 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC4H8OH SC4H9 SC4H9O2 SC4H9O2H T TC3H6CHO TC3H6OHCHO TC4H9 TC4H9O2 VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.695e-05 5.407 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 15 to resolve AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OH-2 C5H10OOH1-2O2 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-1O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11-3 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH4-6O2 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112-5 C6H112-6 C6H112O2-1 C6H112O2-4 C6H112O2-5 C6H112O2H-4 C6H113-1 C6H113O2-1 C6H113O2-2 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OH-2 C6H12OH-3 C6H12OOH1-2O2 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-3O2 C6H12OOH2-4O2 C6H12OOH2-5O2 C6H13-1 C6H13-2 C6H13-3 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-1 C7H14OH-2 C7H14OH-3 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH1-5O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CC4H8O CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H8O IC4H9 IC4H9O2 IO2C4H8OH MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET14 NC5KET23 NC5KET24 NC6D1KET35 NC6D1KET36 NC6D1KET46 NC6H14 NC6KET13 NC6KET14 NC6KET24 NC6KET25 NC6KET35 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C6H12OH-3 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H8OH SC4H9 SC4H9O2 SC4H9O2H T TC3H6CHO TC3H6OHCHO TC4H9 TC4H9O2 TC4H9O2H VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002563 4.979 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 7 8 9 10 11 12 13 14 15 16 17 18 20 21 to resolve AC3H5CHO AC3H5OOH C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-5 C6H113-1 C6H113O2-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C6H13O2-3 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET23 NC5KET24 NC6D1KET35 NC6H14 NC6KET13 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H T TC4H9 TC4H9O2 VTHF u ############################################################################## .............................................................................. 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 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 to resolve AC3H5CHO AC3H5OOH C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-5 C6H113-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-3O2 C6H12OOH2-4O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET24 NC6H14 NC6KET13 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H T TC4H9 TC4H9O2 VTHF 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 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 AC3H5CHO AC3H5OOH C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OH-1 C5H10OOH1-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O2-4 C6H12O2-5 C6H12OOH1-3O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC5H11CHO NC5H12 NC5KET13 NC5KET24 NC6H14 NC7H16 NC7KET13 NC7KET14 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 T TC4H9 TC4H9O2 VTHF u ############################################################################## .............................................................................. 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 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 to resolve AC3H5CHO C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHO C2H5COC2H4P C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OOH1-2O2 C3H8 C3KET13 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-3 C4H8O1-4 C4H8OOH1-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OOH1-3O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-4 C6H112-4 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12OOH1-3O2 C6H13-1 C6H13O2-1 C6H13O2-2 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO EDHF ETES1 H H2 H2O2 HCCO HCCOH HCO HO2 HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC4KET13 NC5H12 NC5KET13 NC5KET24 NC6H14 NC7H16 NC7KET13 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET42 NC7KET43 O O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2C7H14OH-2 O2CHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 VTHF ############################################################################## .............................................................................. 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 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 63 64 65 66 67 68 69 to resolve AC3H5CHO C2H2 C2H3 C2H5 C2H5COCH2 C2H5O2 C2H5OH C2H6 C3H3 C3H4-A C3H4-P C3H5-A C3H5-T C3H6 C3H8 C4H10 C4H6 C4H71-3 C4H71-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-3 C4H8OOH1-3O2 C5H10-1 C5H10-2 C5H10OOH1-3O2 C5H11-1 C5H11O2-1 C5H11O2-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-4 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H13-1 C6H13O2-1 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14O2-4 C7H14O3-5 C7H14OOH1-2O2 C7H14OOH1-3O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH2 CH2CHO CH3 CH3CHCO CH3COCH2 CH3COCH2O2 CH3O CH3O2 CH3O2H CH3OH HCCO HCO IC3H7 IC3H7O2 IC4H10 IC4H8 NC3H7 NC3H7COCH2 NC3H7O2 NC5H12 NC7H16 NC7KET13 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET35 NC7KET36 NC7KET42 O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2C7H14OH-2 O2CHO PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC4H9 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 45 46 47 48 49 50 51 52 53 54 to resolve C7H15-2 C7H15-3 C7H15-4 NC3H7O2 PC4H9O2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [170] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 108.65 cm/s with roaming T = 600 K P = 101325.0 Pa **** 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 gas: temperature 600 K pressure 101325 Pa density 0.613147 kg/m^3 mean mol. weight 30.1879 amu 1 kg 1 kmol ----------- ------------ enthalpy 2.1792e+05 6.579e+06 J internal energy 52669 1.59e+06 J entropy 7518.7 2.27e+05 J/K Gibbs function -4.2933e+06 -1.296e+08 J heat capacity c_p 1168.5 3.527e+04 J/K heat capacity c_v 893.05 2.696e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ O2 0.206147 0.218513 -26.951 N2 0.775112 0.719281 -23.9797 NC7H16 0.0187406 0.0622065 -98.0283 [ +665 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 6.322 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.352e-05 6.202 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0003464 4.52 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.003945 2.121 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H4S C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6COC2H5-1 C3H6COCH3-1 C3H6COCH3-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10CHO-1 C5H10CHO-2 C5H10CHO-3 C5H10CHO-4 C5H10CHO-5 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-1O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH4-6O2 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-5 C6H112O2H-4 C6H113-1 C6H113O2-1 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH1-5O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CC4H8O CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CH2OCHO HO2CHO HOC3H6O2 HOCH2O2H HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H8O IC4H8OOH-IO2 IC4H9O2 IC4H9O2H IC4KETII IO2C4H8OH MVOX N2 NC3H7 NC3H7CHO NC3H7COC2H4P NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET14 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET21 NC5KET23 NC5KET24 NC5KET31 NC5KET32 NC6D1KET35 NC6D1KET46 NC6D1KET64 NC6H14 NC6KET12 NC6KET13 NC6KET14 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC4H8OH SC4H9 SC4H9O2 SC4H9O2H T TC3H6OHCHO TC4H9 TC4H9O2 TC4H9O2H VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 9.492e-06 6.092 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001622 5.007 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.004157 2.808 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OH-2 C5H10OOH1-2O2 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11-3 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112-5 C6H112-6 C6H112O2-1 C6H112O2-4 C6H112O2-5 C6H112O2H-4 C6H113-1 C6H113O2-1 C6H113O2-2 C6H113O2H-2 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H12OOH2-5O2 C6H13-1 C6H13-2 C6H13-3 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OH-3 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CC4H8O CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H8O IC4H9 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET14 NC5KET23 NC5KET24 NC6D1KET35 NC6D1KET46 NC6H14 NC6KET13 NC6KET14 NC6KET24 NC6KET25 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC4H8OH SC4H9 SC4H9O2 SC4H9O2H T TC3H6CHO TC3H6OHCHO TC4H9 TC4H9O2 TC4H9O2H VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.848e-05 5.784 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OH-2 C5H10OOH1-2O2 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-1O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11-3 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H91-5 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH4-6O2 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112-5 C6H112-6 C6H112O2-1 C6H112O2-4 C6H112O2-5 C6H112O2-6 C6H112O2H-4 C6H113-1 C6H113O2-1 C6H113O2-2 C6H113O2H-2 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-3O2 C6H12OOH2-4O2 C6H12OOH2-5O2 C6H12OOH3-5O2 C6H13-1 C6H13-2 C6H13-3 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-1 C7H14OH-2 C7H14OH-3 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH1-5O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CC4H8O CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H8O IC4H9 IC4H9O2 IO2C4H8OH MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET14 NC5KET23 NC5KET24 NC6D1KET35 NC6D1KET46 NC6H14 NC6KET13 NC6KET14 NC6KET24 NC6KET25 NC6KET35 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C6H12OH-3 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H8OH SC4H9 SC4H9O2 SC4H9O2H T TC3H6CHO TC3H6OHCHO TC4H9 TC4H9O2 TC4H9O2H VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001709 5.068 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 8 9 10 11 12 13 14 15 16 17 20 to resolve AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11-3 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-5 C6H112O2H-4 C6H113-1 C6H113O2-1 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H13-1 C6H13-2 C6H13-3 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET12 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET14 NC5KET23 NC5KET24 NC6D1KET35 NC6H14 NC6KET13 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C6H12OH-3 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H8OH SC4H9 SC4H9O2 SC4H9O2H T TC4H9 TC4H9O2 VTHF u ############################################################################## .............................................................................. 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 10 11 12 13 14 15 16 17 18 19 20 21 22 23 to resolve AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H91-5 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-5 C6H113-1 C6H113O2-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-1 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET24 NC6H14 NC6KET13 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H T TC4H9 TC4H9O2 VTHF 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 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 to resolve AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OH-1 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112-5 C6H112O2-5 C6H113-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-3O2 C6H12OOH2-4O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OH-3 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC5H11CHO NC5H12 NC5KET13 NC5KET24 NC6H14 NC6KET13 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9 SC4H9O2 T TC4H9 TC4H9O2 VTHF 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 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 AC3H5CHO AC3H5OOH C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHO C2H5COC2H4P C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3O2 C3H8 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OH-1 C5H10OOH1-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12OOH1-3O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C7H131-3 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO EDHF ETES1 H H2 H2O2 HCCO HCCOH HCO HO2 HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC5H11CHO NC5H12 NC5KET13 NC5KET24 NC6H14 NC7H16 NC7KET13 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET42 NC7KET43 O O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2C7H14OH-2 O2CHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 TC4H9 TC4H9O2 VTHF ############################################################################## .............................................................................. 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 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 63 64 65 to resolve AC3H5CHO C2H C2H2 C2H3 C2H3CHO C2H4 C2H5 C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H6 C3H6O1-2 C3H6O1-3 C3H8 C4H10 C4H6 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-3 C4H8OOH1-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10OOH1-3O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111O2-4 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12OOH1-3O2 C6H13-1 C6H13O2-1 C6H13O2-2 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-3 C7H14O1-4 C7H14O2-4 C7H14O2-5 C7H14O3-5 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-2 C7H15O2H-3 CH2 CH2CHO CH3 CH3CHCO CH3CHO CH3COCH2 CH3COCH2O2 CH3O CH3O2 CH3O2H CH3OH CH4 HCCO HCCOH HCO HOC3H6O2 HOCHO IC3H5OH IC3H7 IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC4KET13 NC5H12 NC6H14 NC7H16 NC7KET13 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET42 NC7KET43 O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2C7H14OH-2 O2CHO PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC4H9 SC4H9O2 ############################################################################## .............................................................................. 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 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 61 62 74 75 76 to resolve C2H5COCH2 C2H5O2 C4H71-3 C5H11-1 C5H11O2-1 C5H11O2-2 C5H9OOH1-4 C6H13O2-1 C7H14OOH1-3O2 C7H14OOH2-4O2 C7H14OOH3-5O2 C7H14OOH4-2O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH3COCH2 IC3H7 IC3H7O2 NC3H7O2 NC7KET24 NC7KET35 NC7KET42 PC4H9 PC4H9O2 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: 133.43 cm/s with roaming T = 600 K P = 101325.0 Pa **** 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 gas: temperature 600 K pressure 101325 Pa density 0.615807 kg/m^3 mean mol. weight 30.3189 amu 1 kg 1 kmol ----------- ------------ enthalpy 2.0923e+05 6.344e+06 J internal energy 44686 1.355e+06 J entropy 7510.2 2.277e+05 J/K Gibbs function -4.2969e+06 -1.303e+08 J heat capacity c_p 1178.9 3.574e+04 J/K heat capacity c_v 904.63 2.743e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ O2 0.205761 0.217162 -26.9529 N2 0.773663 0.714834 -23.9816 NC7H16 0.0205761 0.0680042 -97.9349 [ +665 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 6.369 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.52e-05 6.21 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0003897 4.396 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.006658 2.411 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H4S C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6COC2H5-1 C3H6COCH3-1 C3H6COCH3-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10CHO-1 C5H10CHO-2 C5H10CHO-3 C5H10CHO-4 C5H10CHO-5 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-1O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O-1 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H11O2H-3 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH4-6O2 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-5 C6H112O2H-4 C6H113-1 C6H113O2-1 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH1-5O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CC4H8O CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CH2OCHO HO2CHO HOC3H6O2 HOCH2O2 HOCH2O2H HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H8O IC4H8OOH-IO2 IC4H9O2 IC4H9O2H IC4KETII IO2C4H8OH MVOX N2 NC3H7 NC3H7CHO NC3H7COC2H4P NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET14 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET21 NC5KET23 NC5KET24 NC5KET31 NC5KET32 NC6D1KET35 NC6D1KET46 NC6D1KET64 NC6H14 NC6KET12 NC6KET13 NC6KET14 NC6KET24 NC6KET25 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC4H8OH SC4H9 SC4H9O2 SC4H9O2H T TC3H6OHCHO TC4H9 TC4H9O2 TC4H9O2H VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 9.492e-06 6.181 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001622 5.018 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.004157 2.339 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OH-2 C5H10OOH1-2O2 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11-3 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112-5 C6H112-6 C6H112O2-1 C6H112O2-4 C6H112O2-5 C6H112O2H-4 C6H113-1 C6H113O2-1 C6H113O2-2 C6H113O2H-2 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H12OOH2-5O2 C6H13-1 C6H13-2 C6H13-3 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OH-3 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CC4H8O CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H8O IC4H9 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET14 NC5KET23 NC5KET24 NC6D1KET35 NC6D1KET46 NC6H14 NC6KET13 NC6KET14 NC6KET24 NC6KET25 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H8OH SC4H9 SC4H9O2 SC4H9O2H T TC3H6CHO TC3H6OHCHO TC4H9 TC4H9O2 TC4H9O2H VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.898e-05 6.216 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OH-2 C5H10OOH1-2O2 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-1O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11-3 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H91-5 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH4-6O2 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112-5 C6H112-6 C6H112O2-1 C6H112O2-4 C6H112O2-5 C6H112O2-6 C6H112O2H-4 C6H113-1 C6H113O2-1 C6H113O2-2 C6H113O2H-2 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-3O2 C6H12OOH2-4O2 C6H12OOH2-5O2 C6H12OOH3-5O2 C6H13-1 C6H13-2 C6H13-3 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-1 C7H14OH-2 C7H14OH-3 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH1-5O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CC4H8O CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H8O IC4H9 IC4H9O2 IO2C4H8OH MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET14 NC5KET23 NC5KET24 NC6D1KET35 NC6D1KET46 NC6H14 NC6KET13 NC6KET14 NC6KET24 NC6KET25 NC6KET35 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C6H12OH-3 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H8OH SC4H9 SC4H9O2 SC4H9O2H T TC3H6CHO TC3H6OHCHO TC4H9 TC4H9O2 TC4H9O2H VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001709 4.467 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 8 9 10 11 12 13 14 15 16 17 to resolve AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11-3 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-5 C6H112O2H-4 C6H113-1 C6H113O2-1 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H12OOH2-5O2 C6H13-1 C6H13-2 C6H13-3 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET12 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET14 NC5KET23 NC5KET24 NC6H14 NC6KET13 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C6H12OH-3 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H T TC4H9 TC4H9O2 VTHF u ############################################################################## .............................................................................. 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 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 to resolve AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H91-5 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-5 C6H113-1 C6H113O2-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET24 NC6H14 NC6KET13 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H T TC4H9 TC4H9O2 VTHF 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 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 to resolve AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OH-1 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112-5 C6H112O2-5 C6H113-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-3O2 C6H12OOH2-4O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OH-3 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC5H11CHO NC5H12 NC5KET13 NC5KET24 NC6H14 NC6KET13 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9 SC4H9O2 T TC4H9 TC4H9O2 VTHF 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 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 to resolve AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHO C2H5COC2H4P C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3O2 C3H8 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OH-1 C5H10OOH1-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12OOH1-3O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO EDHF ETES1 H H2 H2O2 HCCO HCCOH HCO HO2 HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC5H11CHO NC5H12 NC5KET13 NC5KET24 NC6H14 NC7H16 NC7KET13 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET42 NC7KET43 O O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2C7H14OH-2 O2CHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 TC4H9 TC4H9O2 VTHF ############################################################################## .............................................................................. 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 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 63 64 65 to resolve AC3H5CHO C2H C2H2 C2H3 C2H3CHO C2H4 C2H5 C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H6 C3H6O1-2 C3H6O1-3 C3H8 C4H10 C4H6 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-3 C4H8OOH1-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10OOH1-3O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111O2-4 C6H112-4 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12OOH1-3O2 C6H13-1 C6H13O2-1 C6H13O2-2 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-3 C7H14O1-4 C7H14O2-4 C7H14O2-5 C7H14O3-5 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-2 C7H15O2H-3 CH2 CH2CHO CH2CO CH3 CH3CHCO CH3CHO CH3CO CH3COCH2 CH3COCH2O2 CH3O CH3O2 CH3O2H CH3OH CH4 HCCO HCCOH HCO HOC3H6O2 HOCHO IC3H5OH IC3H7 IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC4KET13 NC5H12 NC6H14 NC7H16 NC7KET13 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET42 NC7KET43 O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2C7H14OH-2 O2CHO PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC4H9 SC4H9O2 ############################################################################## .............................................................................. 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 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 61 62 73 74 75 76 to resolve C2H5COCH2 C2H5O2 C4H71-3 C4H7OOH1-4 C5H11-1 C5H11O2-1 C5H11O2-2 C5H9OOH1-4 C6H13O2-1 C7H14OOH1-3O2 C7H14OOH2-4O2 C7H14OOH3-5O2 C7H14OOH4-2O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH3COCH2 IC3H7 IC3H7O2 NC3H7O2 NC7KET24 NC7KET35 NC7KET42 PC4H9 PC4H9O2 SC4H9O2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [180] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 137.37 cm/s with roaming T = 600 K P = 101325.0 Pa **** 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 gas: temperature 600 K pressure 101325 Pa density 0.618457 kg/m^3 mean mol. weight 30.4494 amu 1 kg 1 kmol ----------- ------------ enthalpy 2.0064e+05 6.109e+06 J internal energy 36801 1.121e+06 J entropy 7501.8 2.284e+05 J/K Gibbs function -4.3005e+06 -1.309e+08 J heat capacity c_p 1189.1 3.621e+04 J/K heat capacity c_v 916.07 2.789e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ O2 0.205377 0.215828 -26.9547 N2 0.772218 0.710442 -23.9835 NC7H16 0.0224048 0.0737305 -97.8497 [ +665 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 6.174 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.068e-06 6.75 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001299 4.836 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.00111 3.871 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.01896 3.133 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H4S C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6COC2H5-1 C3H6COCH3-1 C3H6COCH3-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10CHO-1 C5H10CHO-2 C5H10CHO-3 C5H10CHO-4 C5H10CHO-5 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-1O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O-1 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H11O2H-3 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH4-6O2 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-5 C6H112O2H-4 C6H113-1 C6H113O2-1 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH1-5O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CC4H8O CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CH2OCHO HO2CHO HOC3H6O2 HOCH2O2 HOCH2O2H HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H8O IC4H8OOH-IO2 IC4H9O2 IC4H9O2H IC4KETII IO2C4H8OH MVOX N2 NC3H7 NC3H7CHO NC3H7COC2H4P NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET14 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET21 NC5KET23 NC5KET24 NC5KET31 NC5KET32 NC6D1KET35 NC6D1KET46 NC6D1KET64 NC6H14 NC6KET12 NC6KET13 NC6KET14 NC6KET24 NC6KET25 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C6H12OH-3 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC4H8OH SC4H9 SC4H9O2 SC4H9O2H T TC3H6OHCHO TC4H9 TC4H9O2 TC4H9O2H VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 9.492e-06 6.195 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001622 4.961 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.004157 2.744 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OH-2 C5H10OOH1-2O2 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11-3 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112-5 C6H112-6 C6H112O2-1 C6H112O2-4 C6H112O2-5 C6H112O2H-4 C6H113-1 C6H113O2-1 C6H113O2-2 C6H113O2H-2 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H12OOH2-5O2 C6H13-1 C6H13-2 C6H13-3 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OH-3 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CC4H8O CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H8O IC4H9 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET14 NC5KET24 NC6D1KET35 NC6D1KET46 NC6H14 NC6KET13 NC6KET14 NC6KET24 NC6KET25 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-2 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H8OH SC4H9 SC4H9O2 SC4H9O2H T TC3H6CHO TC3H6OHCHO TC4H9 TC4H9O2 TC4H9O2H VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.898e-05 6.084 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OH-2 C5H10OOH1-2O2 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-1O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11-3 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H91-5 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH3-5O2 C6H101OOH4-6O2 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112-5 C6H112-6 C6H112O2-1 C6H112O2-4 C6H112O2-5 C6H112O2-6 C6H112O2H-4 C6H113-1 C6H113O2-1 C6H113O2-2 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-3O2 C6H12OOH2-4O2 C6H12OOH2-5O2 C6H12OOH3-5O2 C6H13-1 C6H13-2 C6H13-3 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-1 C7H14OH-2 C7H14OH-3 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH1-5O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CC4H8O CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H8O IC4H9 IC4H9O2 IO2C4H8OH MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET14 NC5KET23 NC5KET24 NC6D1KET35 NC6D1KET46 NC6H14 NC6KET13 NC6KET14 NC6KET24 NC6KET25 NC6KET35 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C6H12OH-3 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H8OH SC4H9 SC4H9O2 SC4H9O2H T TC3H6CHO TC3H6OHCHO TC4H9 TC4H9O2 TC4H9O2H VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001709 4.479 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 8 9 10 11 12 13 14 15 16 17 20 to resolve AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11-3 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-5 C6H112O2H-4 C6H113-1 C6H113O2-1 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H13-1 C6H13-2 C6H13-3 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET12 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET14 NC5KET23 NC5KET24 NC6H14 NC6KET13 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H T TC4H9 TC4H9O2 VTHF 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 to resolve AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H91-5 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-5 C6H113-1 C6H113O2-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET24 NC6H14 NC6KET13 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H T TC4H9 TC4H9O2 VTHF 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OH-1 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112-5 C6H112O2-5 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-3O2 C6H12OOH2-4O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC5H11CHO NC5H12 NC5KET13 NC5KET24 NC6H14 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9 SC4H9O2 T TC4H9 TC4H9O2 VTHF 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 50 51 to resolve AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHO C2H5COC2H4P C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3O2 C3H8 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OH-1 C5H10OOH1-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12OOH1-3O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO EDHF ETES1 H H2 H2O2 HCCO HCCOH HCO HO2 HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC4KET13 NC5H12 NC5KET13 NC5KET24 NC6H14 NC7H16 NC7KET13 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET42 NC7KET43 O O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2C7H14OH-2 O2CHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 TC4H9 VTHF ############################################################################## .............................................................................. 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 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 63 64 65 to resolve AC3H5CHO C2H2 C2H3 C2H3CHO C2H4 C2H4O1-2 C2H5 C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H6 C3H6O1-2 C3H6O1-3 C3H8 C4H10 C4H6 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-3 C4H8OOH1-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10OOH1-3O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111O2-4 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12OOH1-3O2 C6H13-1 C6H13O2-1 C6H13O2-2 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-3 C7H14O1-4 C7H14O2-4 C7H14O2-5 C7H14O3-5 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-2 C7H15O2H-3 CH2CHO CH2CO CH3 CH3CHCO CH3CHO CH3CO CH3COCH2 CH3COCH2O2 CH3O CH3O2 CH3O2H CH3OH CH4 HCCO HCO HOC3H6O2 HOCHO IC3H5OH IC3H7 IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC4KET13 NC5H12 NC6H14 NC7H16 NC7KET13 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET42 NC7KET43 O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2C7H14OH-2 O2CHO PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC4H9 SC4H9O2 ############################################################################## .............................................................................. 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 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 74 75 76 77 to resolve C2H5COCH2 C2H5O2 C4H71-3 C4H7OOH1-4 C5H11-1 C5H11O2-1 C5H11O2-2 C5H9OOH1-4 C6H13O2-1 C7H14OOH1-3O2 C7H14OOH2-4O2 C7H14OOH3-5O2 C7H14OOH4-2O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH3COCH2 IC3H7O2 NC3H7O2 NC7KET24 NC7KET35 NC7KET42 PC4H9 PC4H9O2 SC4H9O2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [179] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 75 to resolve C5H9OOH1-4 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [180] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 134.79 cm/s with roaming T = 600 K P = 101325.0 Pa **** 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 gas: temperature 600 K pressure 101325 Pa density 0.621098 kg/m^3 mean mol. weight 30.5794 amu 1 kg 1 kmol ----------- ------------ enthalpy 1.9215e+05 5.876e+06 J internal energy 29013 8.872e+05 J entropy 7493.5 2.291e+05 J/K Gibbs function -4.3039e+06 -1.316e+08 J heat capacity c_p 1199.3 3.667e+04 J/K heat capacity c_v 927.37 2.836e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ O2 0.204994 0.21451 -26.9566 N2 0.770779 0.706103 -23.9853 NC7H16 0.0242266 0.079387 -97.7715 [ +665 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 6.397 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.505e-06 6.589 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001732 4.608 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.001315 4.227 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.01685 3.365 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H4S C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6COC2H5-1 C3H6COCH3-1 C3H6COCH3-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10CHO-1 C5H10CHO-2 C5H10CHO-3 C5H10CHO-4 C5H10CHO-5 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-1O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H10OOH3-2O2 C5H11-1 C5H11-2 C5H11O-1 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H11O2H-3 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH4-6O2 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-5 C6H112O2H-4 C6H113-1 C6H113O2-1 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH1-5O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CC4H8O CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CH2OCHO HO2CHO HOC3H6O2 HOCH2O2 HOCH2O2H HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H8O IC4H8OOH-IO2 IC4H9 IC4H9O2 IC4H9O2H IC4KETII IO2C4H8OH MVOX N2 NC3H7 NC3H7CHO NC3H7COC2H4P NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET14 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET21 NC5KET23 NC5KET24 NC5KET25 NC5KET31 NC5KET32 NC6D1KET35 NC6D1KET46 NC6D1KET64 NC6H14 NC6KET12 NC6KET13 NC6KET14 NC6KET24 NC6KET25 NC6KET35 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C6H12OH-3 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC4H8OH SC4H9 SC4H9O2 SC4H9O2H T TC3H6CHO TC3H6OHCHO TC4H9 TC4H9O2 TC4H9O2H VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.56e-06 6.944 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 6.082e-05 5.439 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.001559 4.868 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OH-2 C5H10OOH1-2O2 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11-3 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112-5 C6H112-6 C6H112O2-1 C6H112O2-4 C6H112O2-5 C6H112O2H-4 C6H113-1 C6H113O2-1 C6H113O2-2 C6H113O2H-2 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H12OOH2-5O2 C6H13-1 C6H13-2 C6H13-3 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OH-3 C7H14OOH1-2O2 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CC4H8O CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H8O IC4H9 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET14 NC5KET24 NC6D1KET35 NC6D1KET46 NC6H14 NC6KET13 NC6KET14 NC6KET24 NC6KET25 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-2 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H8OH SC4H9 SC4H9O2 SC4H9O2H T TC3H6CHO TC3H6OHCHO TC4H9 TC4H9O2 TC4H9O2H VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.424e-05 6.464 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OH-2 C5H10OOH1-2O2 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-1O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11-3 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H91-5 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH3-5O2 C6H101OOH4-6O2 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112-5 C6H112-6 C6H112O2-1 C6H112O2-4 C6H112O2-5 C6H112O2H-4 C6H113-1 C6H113O2-1 C6H113O2-2 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-3O2 C6H12OOH2-4O2 C6H12OOH2-5O2 C6H12OOH3-5O2 C6H13-1 C6H13-2 C6H13-3 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-1 C7H14OH-2 C7H14OH-3 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH1-5O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CC4H8O CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H8O IC4H9 IC4H9O2 IO2C4H8OH MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET14 NC5KET23 NC5KET24 NC6D1KET35 NC6D1KET46 NC6H14 NC6KET13 NC6KET14 NC6KET24 NC6KET25 NC6KET35 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C6H12OH-3 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H8OH SC4H9 SC4H9O2 SC4H9O2H T TC3H6CHO TC3H6OHCHO TC4H9 TC4H9O2 TC4H9O2H VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001709 4.997 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 8 9 10 11 12 13 14 15 16 17 20 to resolve AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H91-5 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-5 C6H112O2H-4 C6H113-1 C6H113O2-1 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C6H13O2-3 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET23 NC5KET24 NC6H14 NC6KET13 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H T TC4H9 TC4H9O2 VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002563 5.43 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 to resolve AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-5 C6H113-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-3O2 C6H12OOH2-4O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET24 NC6H14 NC6KET13 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H T TC4H9 TC4H9O2 VTHF 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 36 to resolve AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OH-1 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O2-4 C6H12O2-5 C6H12OOH1-3O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC5H11CHO NC5H12 NC5KET13 NC5KET24 NC6H14 NC7H16 NC7KET13 NC7KET14 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 T TC4H9 TC4H9O2 VTHF 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 AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHO C2H5COC2H4P C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OOH1-2O2 C3H6OOH1-3O2 C3H8 C3KET13 C4H10 C4H6 C4H6CHO1-14 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8OOH1-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OOH1-3O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-4 C6H112-4 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12OOH1-3O2 C6H13-1 C6H13O2-1 C6H13O2-2 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH2 CH3COCH2O2 CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO EDHF ETES1 H H2 H2O2 HCCO HCCOH HCO HO2 HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC4KET13 NC5H12 NC5KET13 NC5KET24 NC6H14 NC7H16 NC7KET13 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET42 NC7KET43 O O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2C7H14OH-2 O2CHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 ############################################################################## .............................................................................. 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 25 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 63 64 65 66 67 to resolve AC3H5CHO C2H3 C2H4 C2H5 C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H6 C3H6O1-2 C3H6O1-3 C3H8 C4H10 C4H6 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-3 C4H8OOH1-3O2 C5H10-1 C5H10-2 C5H10OOH1-3O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H13-1 C6H13O2-1 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-3 C7H14O1-4 C7H14O2-4 C7H14O2-5 C7H14O3-5 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-2 CH2CHO CH3 CH3CHCO CH3CHO CH3COCH2 CH3COCH2O2 CH3O CH3O2 CH3O2H CH3OH HCCO HCO HOCHO IC3H7 IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC5H12 NC6H14 NC7H16 NC7KET13 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET42 O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2CHO PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC4H9 SC4H9O2 ############################################################################## .............................................................................. 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 27 38 39 40 41 42 43 44 45 46 47 48 49 50 51 to resolve C2H5O2 C5H11O2-1 C6H13O2-1 C7H14OOH2-4O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 NC3H7O2 PC4H9 PC4H9O2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [174] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 124.50 cm/s with roaming T = 600 K P = 101325.0 Pa **** 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 gas: temperature 600 K pressure 101325 Pa density 0.626349 kg/m^3 mean mol. weight 30.8379 amu 1 kg 1 kmol ----------- ------------ enthalpy 1.7549e+05 5.412e+06 J internal energy 13718 4.23e+05 J entropy 7477 2.306e+05 J/K Gibbs function -4.3107e+06 -1.329e+08 J heat capacity c_p 1219.2 3.76e+04 J/K heat capacity c_v 949.56 2.928e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ O2 0.204233 0.211921 -26.9603 N2 0.767917 0.697583 -23.9891 NC7H16 0.02785 0.0904951 -97.6322 [ +665 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 6.296 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 6.758e-06 7 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001732 6.058 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0008768 5.107 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.003745 3.946 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H4S C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6COC2H5-1 C3H6COCH3-1 C3H6COCH3-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10CHO-1 C5H10CHO-2 C5H10CHO-3 C5H10CHO-4 C5H10CHO-5 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-1O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H10OOH3-2O2 C5H11-1 C5H11-2 C5H11O-1 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H11O2H-3 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH4-6O2 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-5 C6H112O2H-4 C6H113-1 C6H113O2-1 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H12OOH2-5O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH1-5O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CC4H8O CH CH2 CH2(S) CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CH2OCHO HO2CHO HOC3H6O2 HOCH2O2 HOCH2O2H HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H8O IC4H8OOH-IO2 IC4H9O2 IC4H9O2H IC4KETII IO2C4H8OH MVOX N2 NC3H7 NC3H7CHO NC3H7COC2H4P NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET14 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET21 NC5KET23 NC5KET24 NC5KET25 NC5KET31 NC5KET32 NC6D1KET35 NC6D1KET46 NC6D1KET64 NC6H14 NC6KET12 NC6KET13 NC6KET14 NC6KET24 NC6KET25 NC6KET35 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C6H12OH-3 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC4H8OH SC4H9 SC4H9O2 SC4H9O2H T TC3H6OHCHO TC4H9 TC4H9O2 TC4H9O2H VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.136e-05 5.941 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.602e-06 6.586 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001948 4.936 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.004994 2.752 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OOH1-2O2 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11-3 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-4 C6H112O2-5 C6H112O2H-4 C6H113-1 C6H113O2-1 C6H113O2-2 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H12OOH2-5O2 C6H13-1 C6H13-2 C6H13-3 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-1 C7H14OH-2 C7H14OH-3 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CC4H8O CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H8O IC4H9 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET14 NC5KET24 NC6D1KET35 NC6D1KET36 NC6D1KET46 NC6H14 NC6KET13 NC6KET24 NC6KET25 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-2 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H8OH SC4H9 SC4H9O2 SC4H9O2H T TC3H6CHO TC3H6OHCHO TC4H9 TC4H9O2 VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 8.543e-05 5.474 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OOH1-2O2 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112-5 C6H112O2-1 C6H113-1 C6H113O2-1 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OOH1-2O2 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C6H13O2H-1 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET12 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET14 NC5KET23 NC5KET24 NC6D1KET35 NC6H14 NC6KET13 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H T TC4H9 TC4H9O2 VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001139 4.621 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-3O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H10OOH1-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112-5 C6H112O2-1 C6H113-1 C6H113O2-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OOH1-3O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET24 NC6H14 NC6KET13 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9 SC4H9O2 T TC4H9 TC4H9O2 VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002563 4.704 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 30 31 32 to resolve AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OOH1-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-4 C6H112-4 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O2-5 C6H12OOH1-3O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC5H11CHO NC5H12 NC5KET13 NC5KET24 NC6H14 NC7H16 NC7KET13 NC7KET14 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2C7H14OH-2 O2CHO OCHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 T VTHF 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 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 40 41 42 to resolve AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H4P C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H8 C3KET13 C4H10 C4H6 C4H6CHO1-14 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8OOH1-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OOH1-3O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H13-1 C6H13O2-1 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-2 C7H15O2H-3 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC4KET13 NC5H12 NC5KET13 NC6H14 NC7H16 NC7KET13 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2CHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 T 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 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 54 55 56 57 to resolve AC3H5CHO C2H C2H2 C2H3 C2H3CHO C2H4 C2H4O1-2 C2H5 C2H5CHO C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H8 C4H10 C4H6 C4H6CHO1-14 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-3 C4H8OOH1-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H11-1 C5H11O2-1 C5H11O2-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H13O2-1 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-3 C7H14O1-4 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O3-5 C7H14OOH1-2O2 C7H14OOH1-3O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH2 CH3COCH2O2 CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OH CH4 H H2 H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5OH IC3H6CO IC3H7 IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC5H12 NC6H14 NC7H16 NC7KET13 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET35 NC7KET36 NC7KET42 O O2C2H4OH O2CHO OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 56 57 58 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 to resolve AC3H5CHO C2H5 C2H5COCH2 C2H5O2 C2H5OH C3H3 C3H4-A C3H4-P C3H5-A C3H6 C3H6O1-2 C3H8 C4H6 C4H71-3 C4H71-4 C4H7OOH1-4 C4H8-1 C4H8-2 C5H10-1 C5H10-2 C5H11O2-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-5 C5H9OOH1-4 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H12-1 C6H12-2 C6H12-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14OOH1-3O2 C7H14OOH2-4O2 C7H14OOH3-5O2 C7H14OOH4-2O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH2CHO CH3COCH2 CH3COCH2O2 IC4H8 NC3H7 NC3H7O2 NC7H16 NC7KET24 NC7KET35 NC7KET42 PC4H9 PC4H9O2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [179] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 83.81 cm/s with roaming T = 600 K P = 101325.0 Pa **** 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 gas: temperature 600 K pressure 101325 Pa density 0.639308 kg/m^3 mean mol. weight 31.4759 amu 1 kg 1 kmol ----------- ------------ enthalpy 1.3554e+05 4.266e+06 J internal energy -22952 -7.224e+05 J entropy 7436.9 2.341e+05 J/K Gibbs function -4.3266e+06 -1.362e+08 J heat capacity c_p 1266.9 3.988e+04 J/K heat capacity c_v 1002.8 3.156e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ O2 0.202355 0.205716 -26.9696 N2 0.760854 0.677157 -23.9983 NC7H16 0.0367918 0.117127 -97.3537 [ +665 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 4.426 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.208e-05 5.822 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.041e-05 6.335 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002309 5.537 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001299 5.559 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0003288 4.85 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.001248 4.26 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002962 4.336 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.003374 3.14 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.01922 4.123 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 AC3H5CHO AC3H5OOH C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6COCH3-1 C3H6COCH3-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H6CHO1-44 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 C4H8COCH3-1 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OOH1-2O2 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112O2-1 C6H113O2-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OOH1-2O2 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H13-1 C6H13O2-1 C6H13O2-2 C6H13O2H-1 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CC4H8O CH CH2 CH2(S) CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCH2O2 HOCH2O2H HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H8O IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COC2H5 NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET23 NC5KET24 NC6H14 NC6KET13 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H T VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.797e-05 5.854 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0003244 4.609 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002309 5.014 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.00263 4.933 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 AC3H5CHO AC3H5OOH C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H4S C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6COC2H5-1 C3H6COCH3-1 C3H6COCH3-2 C3H6COCH3-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 C4H8COCH3-1 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10CHO-2 C5H10CHO-3 C5H10CHO-4 C5H10CHO-5 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H112O2-1 C6H113O2-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H13-1 C6H13O2-1 C6H13O2-2 C6H13O2H-1 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCH2O2 HOCH2O2H HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H8O MVOX N2 NC3H7 NC3H7CHO NC3H7COC2H5 NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET14 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET23 NC5KET24 NC6D1KET46 NC6H14 NC6KET13 NC6KET14 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H T VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.594e-05 5.487 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.001297 3.655 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 0 1 2 3 4 5 6 7 9 10 11 12 13 14 15 16 17 18 19 20 21 22 24 25 to resolve AC3H5CHO AC3H5OOH C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H4S C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6COC2H5-1 C3H6COCH3-1 C3H6COCH3-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 C4H8COCH3-1 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10CHO-1 C5H10CHO-2 C5H10CHO-3 C5H10CHO-4 C5H10CHO-5 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H112O2-1 C6H113O2-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H13-1 C6H13O2-1 C6H13O2-2 C6H13O2H-1 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CH2OCHO HO2CHO HOC3H6O2 HOCH2O2 HOCH2O2H HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COC2H4P NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET14 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET21 NC5KET23 NC5KET24 NC6D1KET46 NC6H14 NC6KET12 NC6KET13 NC6KET14 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC4H9O2 SC4H9O2H T VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001709 4.951 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.002919 4.43 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.005542 3.311 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.00263 3.766 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.006658 2.951 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 5 6 7 8 9 10 11 12 13 14 15 16 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 to resolve AC3H5CHO AC3H5OOH C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H4S C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6COC2H5-1 C3H6COCH3-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10CHO-1 C5H10CHO-2 C5H10CHO-3 C5H10CHO-4 C5H10CHO-5 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11O-1 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H112O2-1 C6H113O2-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H13-1 C6H13O2-1 C6H13O2-2 C6H13O2H-1 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-1 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH1-5O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CH2OCHO HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COC2H4P NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET14 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET23 NC5KET24 NC6D1KET35 NC6D1KET46 NC6D1KET64 NC6H14 NC6KET12 NC6KET13 NC6KET14 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H T VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0003844 5.481 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.001946 4.242 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.01478 3.961 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 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 to resolve AC3H5CHO AC3H5OOH C2H C2H2 C2H3 C2H3CHO C2H3CO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 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 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-4 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-3O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11O2-1 C5H11O2-2 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OOH1-2O2 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H13-1 C6H13O2-1 C6H13O2-2 C6H13O2H-1 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH2 CH2(S) CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET24 NC6H14 NC6KET13 NC6KET14 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9O2 SC4H9O2H T VTHF 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 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 82 83 84 85 to resolve AC3H5CHO AC3H5OOH C2H3 C2H3CHO C2H3CO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H3 C3H4-A C3H4-P C3H5-A C3H5O C3H5OH C3H6 C3H6CHO-3 C3H6O1-2 C3H6O1-3 C3H6OOH1-2O2 C3H6OOH1-3O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-3 C4H8O1-4 C4H8OOH1-2O2 C4H8OOH1-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OOH1-2O2 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H11-1 C5H11O2-1 C5H11O2-2 C5H11O2H-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111O2-4 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12OOH1-2O2 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H13-1 C6H13O2-1 C6H13O2H-1 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH2 CH2CH2CHO CH2CHO CH2CO CH3 CH3CHCO CH3CHO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH4 EDHF ETES1 H HCCO HCO HO2 HOC3H6O2 IC3H7 IC3H7O2 IC3H7O2H IC4H10 IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC5H11CHO NC5H12 NC5KET13 NC5KET14 NC5KET24 NC6KET13 NC6KET14 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OH PC2H4OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9O2 VTHF ############################################################################## .............................................................................. 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 41 42 43 44 45 46 47 48 49 50 51 52 54 55 56 92 93 94 95 96 97 98 99 100 101 102 103 104 to resolve C2H5 C2H5COC2H4P C2H5COCH2 C3H5-A C3KET13 C4H71-3 C4H71-4 C4H8OOH1-3O2 C5H10-2 C5H10OOH1-3O2 C5H11O2-1 C5H11O2-2 C5H11O2H-1 C5H81-4 C5H91-4 C6H101-3 C6H101-4 C6H101-5 C6H12-1 C6H12-2 C6H12OOH1-3O2 C6H13O2-1 C7H131-3 C7H132-4 C7H133-5 C7H14OOH1-2O2 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH2CHO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3O NC3H7 NC3H7O2H NC4KET13 NC5KET13 NC6KET13 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O2C2H4OH O2C6H12OH-1 O2C7H14OH-2 PC2H4OH PC4H9O2 PC4H9O2H ############################################################################## .............................................................................. 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 52 53 54 55 72 151 152 to resolve CH2 CH3COCH2 CH3COCH2O2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [208] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 27.63 cm/s with roaming T = 900 K P = 101325.0 Pa **** 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 gas: temperature 900 K pressure 101325 Pa density 0.399797 kg/m^3 mean mol. weight 29.5257 amu 1 kg 1 kmol ----------- ------------ enthalpy 6.1186e+05 1.807e+07 J internal energy 3.5842e+05 1.058e+07 J entropy 8031.8 2.371e+05 J/K Gibbs function -6.6168e+06 -1.954e+08 J heat capacity c_p 1210.5 3.574e+04 J/K heat capacity c_v 928.92 2.743e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ O2 0.208097 0.225528 -27.8449 N2 0.782444 0.742371 -24.8315 NC7H16 0.00945895 0.0321017 -93.4615 [ +665 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 6.696 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 8.809e-10 5.27 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.844e-14 5.271 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 2.366 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001622 1.024 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 0.0002563 5.262 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.002919 3.844 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 AC3H5CHO C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H8 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H11-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 T VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 8.543e-05 5.103 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 AC3H5CHO C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H8 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H11-1 C5H11-2 C5H11O2-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H113-1 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O2-5 C6H13-2 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC5H12 NC6H14 NC7H16 O O2 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 T VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001709 4.438 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 AC3H5CHO C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H8 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H11-1 C5H11-2 C5H11O2-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H112-5 C6H113-1 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H13-1 C6H13-2 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC5H12 NC6H14 NC7H16 O O2 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H8OH SC4H9 SC4H9O2 T VTHF 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 21 22 to resolve AC3H5CHO C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H8 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OH-1 C5H11-1 C5H11-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H12-1 C6H12-2 C6H12-3 C6H13-2 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 T VTHF point 4 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 AC3H5CHO C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H8 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H11-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H12-1 C6H12-2 C6H12-3 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OH PC2H4OH PC4H9 SC2H4OH SC3H5CHO SC4H9 T VTHF 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 AC3H5CHO C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHO C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H8 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H11-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H12-1 C6H12-2 C6H12-3 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O3-4 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7O2 NC4H9CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OH PC2H4OH PC4H9 SC2H4OH SC3H5CHO T 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 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 AC3H5CHO C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H4 C2H4O1-2 C2H5 C2H5CHO C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H8 C4H10 C4H6 C4H6CHO1-14 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H8-1 C4H8-2 C5H10-1 C5H10-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H12-1 C6H12-2 C6H12-3 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H15-1 C7H15-2 C7H15-3 C7H15-4 CH2 CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH3 CH3O CH3O2 CH3OCH3 CH3OH CH4 CHCHCHO CO H H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5OH IC3H7 IC4H10 IC4H7 IC4H7OH IC4H8 N2 NC3H7 NC3H7CHO NC4H9CHO NC5H12 NC7H16 O O2CHO OH PC2H4OH PC4H9 SC2H4OH SC3H5CHO ############################################################################## .............................................................................. 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 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 to resolve C2H3 C2H5 C2H5OH C3H4-P C3H5-A C3H8 C4H6 C4H71-3 C4H71-4 C4H8-1 C4H8-2 C5H10-1 C5H10-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C6H101-3 C6H101-4 C6H101-5 C6H12-1 C6H12-2 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 CH2CHO NC3H7 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [133] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 167.36 cm/s with roaming T = 900 K P = 101325.0 Pa **** 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 gas: temperature 900 K pressure 101325 Pa density 0.405198 kg/m^3 mean mol. weight 29.9245 amu 1 kg 1 kmol ----------- ------------ enthalpy 5.9633e+05 1.784e+07 J internal energy 3.4627e+05 1.036e+07 J entropy 8021.8 2.4e+05 J/K Gibbs function -6.6233e+06 -1.982e+08 J heat capacity c_p 1256 3.759e+04 J/K heat capacity c_v 978.19 2.927e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ O2 0.206922 0.221266 -27.8505 N2 0.778029 0.728342 -24.8371 NC7H16 0.0150489 0.0503922 -92.9972 [ +665 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.251e-07 7.76 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.138e-06 7.411 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.435e-05 5.814 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 AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H8 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H11-1 C5H11O2-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC5H11CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 T VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.136e-05 5.981 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 AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H8 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H11-1 C5H11O2-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H112-5 C6H113-1 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H13-1 C6H13-2 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC5H11CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 T VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.848e-05 5.787 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-3 C3H8 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OH-1 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-4 C6H112-4 C6H112-5 C6H113-1 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H13-1 C6H13-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH1-3 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH3-5 C7H14OOH4-2 C7H14OOH4-2O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC5H11CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H8OH SC4H9 SC4H9O2 T TC4H9 VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001709 4.171 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 21 to resolve AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-3 C3H8 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OH-1 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H91-5 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-4 C6H112-4 C6H112-5 C6H113-1 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H13-1 C6H13-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH3-5O2 C7H14OOH4-2O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC5H12 NC6H14 NC7H16 O O2 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H8OH SC4H9 SC4H9O2 T TC4H9 VTHF point 4 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 to resolve AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H8 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OH-1 C5H11-1 C5H11-2 C5H11O2-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H112-5 C6H113-1 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H13-1 C6H13-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 T VTHF 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 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 to resolve AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H8 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10OH-1 C5H11-1 C5H11-2 C5H11O2-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H12-1 C6H12-2 C6H12-3 C6H13-1 C6H13-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 T VTHF 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 to resolve AC3H5CHO C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHO C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H8 C4H10 C4H6 C4H6CHO1-14 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C5H10-1 C5H10-2 C5H11-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H12-1 C6H12-2 C6H12-3 C7H131-3 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-3 C7H14O1-4 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO H H2 H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 N2 NC3H7 NC3H7CHO NC3H7O2 NC4H9CHO NC5H12 NC6H14 NC7H16 O O2CHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 T u ############################################################################## .............................................................................. 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 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 to resolve AC3H5CHO C2H C2H2 C2H3 C2H3CHO C2H4 C2H4O1-2 C2H5 C2H5CHO C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H6 C3H6O1-2 C3H6O1-3 C3H8 C4H10 C4H6 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C5H10-1 C5H10-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H12-1 C6H12-2 C6H12-3 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H15-1 C7H15-2 C7H15-3 C7H15-4 CH2 CH2CHO CH2CO CH3 CH3CHCO CH3CHO CH3COCH3 CH3OH CH4 H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5OH IC3H7 IC3H7O2 IC4H10 IC4H7OH IC4H8 N2 NC3H7 NC5H12 NC6H14 NC7H16 O2CHO PC4H9 SC2H4OH SC3H5CHO ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [144] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 66 67 68 to resolve C4H71-3 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [147] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 286.00 cm/s with roaming T = 900 K P = 101325.0 Pa **** 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 gas: temperature 900 K pressure 101325 Pa density 0.408765 kg/m^3 mean mol. weight 30.1879 amu 1 kg 1 kmol ----------- ------------ enthalpy 5.863e+05 1.77e+07 J internal energy 3.3842e+05 1.022e+07 J entropy 8015 2.42e+05 J/K Gibbs function -6.6272e+06 -2.001e+08 J heat capacity c_p 1285.4 3.88e+04 J/K heat capacity c_v 1010 3.049e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ O2 0.206147 0.218513 -27.8543 N2 0.775112 0.719281 -24.8409 NC7H16 0.0187406 0.0622065 -92.7778 [ +665 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 6.257e-08 8.131 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.069e-06 7.51 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.441e-12 7.549 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.72e-12 7.549 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.72e-12 7.549 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.581e-12 7.549 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.807e-12 7.549 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.306e-11 7.549 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.94e-11 7.549 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 9.921e-11 7.549 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.023e-10 7.55 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.49e-11 7.55 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.546e-10 7.55 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.51e-11 7.55 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.008e-12 7.55 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.485e-14 7.55 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 *********************************************************************** CanteraError thrown by OneDim::timeStep: Time integration failed. *********************************************************************** *********** Solving on 12 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.373e-06 6.354 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 6.082e-05 5.7 Attempt Newton solution of steady-state problem... success. Problem solved on [12] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [12] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 1 2 3 4 5 6 to resolve AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H8 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H11-1 C5H11O2-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H13-1 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC4H10 IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC5H12 NC7H16 O O2 O2CHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO T u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.271e-05 5.83 Attempt Newton solution of steady-state problem... success. Problem solved on [18] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 4 5 6 7 8 9 10 to resolve AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H8 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H11-1 C5H11O2-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H13-1 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC5H11CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 T VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.271e-05 5.801 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 to resolve AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H8 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-4 C6H112-4 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O2-4 C6H12O2-5 C6H13-1 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH2-4 C7H14OOH3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC5H11CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OCHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 T VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.271e-05 5.417 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 10 11 12 13 14 15 16 17 to resolve AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-3 C3H8 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H91-5 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-4 C6H112-4 C6H113-1 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O2-4 C6H12O2-5 C6H13-1 C6H13-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH2-4 C7H14OOH3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC5H11CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OCHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 T VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001281 4.387 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 13 14 15 16 17 18 19 20 21 22 23 to resolve AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H8 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OH-1 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H91-5 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-4 C6H112-4 C6H112-5 C6H113-1 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O2-5 C6H13-1 C6H13-2 C7H131-3 C7H131-4 C7H131-5 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC5H12 NC6H14 NC7H16 O O2 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 T TC4H9 VTHF 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 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 to resolve AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H8 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OH-1 C5H11-1 C5H11-2 C5H11O2-1 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H91-5 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-4 C6H112-4 C6H112-5 C6H113-1 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H13-1 C6H13-2 C7H131-3 C7H131-4 C7H131-5 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH2-4 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 T TC4H9 VTHF 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 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 to resolve AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H8 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10OH-1 C5H11-1 C5H11-2 C5H11O2-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H91-5 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H113-1 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H13-1 C6H13-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 T 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 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 AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHO C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H8 C4H10 C4H6 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C5H10-1 C5H10-2 C5H11-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H12-1 C6H12-2 C6H12-3 C6H13-1 C6H13-2 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-3 C7H14O1-4 C7H14O2-4 C7H14O2-5 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO H H2 H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 N2 NC3H7 NC3H7CHO NC3H7O2 NC4H9CHO NC5H12 NC6H14 NC7H16 O O2CHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 T u ############################################################################## .............................................................................. 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 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 AC3H5CHO C2H C2H2 C2H3 C2H3CHO C2H4 C2H4O1-2 C2H5 C2H5CHO C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H8 C4H10 C4H6 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C5H10-1 C5H10-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H12-1 C6H12-2 C6H12-3 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-2 CH2 CH2CHO CH2CO CH3 CH3CHCO CH3CHO CH3COCH3 CH3O2 CH3OH CH4 H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5OH IC3H7 IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 N2 NC3H7 NC3H7O2 NC5H12 NC6H14 NC7H16 O2CHO PC4H9 SC2H4OH SC3H5CHO ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [157] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 73 74 75 to resolve C4H71-3 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [160] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 325.40 cm/s with roaming T = 900 K P = 101325.0 Pa **** 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 gas: temperature 900 K pressure 101325 Pa density 0.410538 kg/m^3 mean mol. weight 30.3189 amu 1 kg 1 kmol ----------- ------------ enthalpy 5.8137e+05 1.763e+07 J internal energy 3.3456e+05 1.014e+07 J entropy 8011.5 2.429e+05 J/K Gibbs function -6.629e+06 -2.01e+08 J heat capacity c_p 1299.9 3.941e+04 J/K heat capacity c_v 1025.6 3.11e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ O2 0.205761 0.217162 -27.8562 N2 0.773663 0.714834 -24.8427 NC7H16 0.0205761 0.0680042 -92.6843 [ +665 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 8.343e-08 8.037 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.454e-08 7.518 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 9.176e-12 7.518 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 6.379e-15 7.518 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.874e-15 7.518 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.589e-15 7.518 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.333e-15 7.518 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.102e-15 7.518 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.894e-15 7.518 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.413e-15 7.518 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.075e-15 7.518 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.771e-15 7.518 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.497e-15 7.518 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.25e-15 7.518 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.027e-15 7.518 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.653e-15 7.518 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.291e-15 7.518 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.483e-15 7.518 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.781e-15 7.518 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.21e-15 7.518 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.892e-15 7.518 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.303e-15 7.518 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.565e-15 7.518 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.821e-15 7.518 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.694e-15 7.518 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.035e-15 7.518 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.834e-15 7.518 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.102e-15 7.518 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.985e-15 7.518 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.789e-15 7.518 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.149e-15 7.518 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.936e-15 7.518 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.744e-15 7.518 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.048e-15 7.518 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 9.441e-16 7.518 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.268e-15 7.518 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.044e-15 7.518 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.228e-15 7.518 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.106e-15 7.518 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.993e-15 7.518 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.796e-15 7.518 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.079e-15 7.518 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.728e-15 7.518 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.557e-15 7.518 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.247e-15 7.518 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.124e-15 7.518 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 8.999e-16 7.518 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.081e-15 7.518 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.299e-15 7.518 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps *********************************************************************** CanteraError thrown by OneDim::timeStep: Took maximum number of timesteps allowed (500) without reaching steady-state solution. *********************************************************************** ******** Initial solve failed; Retrying with energy equation disabled ******** .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps *********************************************************************** CanteraError thrown by OneDim::timeStep: Time integration failed. *********************************************************************** *********** Solving on 12 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.373e-06 6.48 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 6.082e-05 5.726 Attempt Newton solution of steady-state problem... success. Problem solved on [12] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [12] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 1 2 3 4 5 6 to resolve AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H8 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H11-1 C5H11O2-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H13-1 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC4H10 IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC5H12 NC7H16 O O2 O2CHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO T u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.271e-05 5.867 Attempt Newton solution of steady-state problem... success. Problem solved on [18] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 4 5 6 7 8 9 10 to resolve AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H8 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H11-1 C5H11O2-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H13-1 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC5H11CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 T VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.848e-05 5.831 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 to resolve AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H8 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-4 C6H112-4 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O2-4 C6H12O2-5 C6H13-1 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH2-4 C7H14OOH3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC5H11CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OCHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 T VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.271e-05 5.417 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 10 11 12 13 14 15 16 17 to resolve AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-3 C3H8 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H91-5 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-4 C6H112-4 C6H112-5 C6H113-1 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O2-4 C6H12O2-5 C6H13-1 C6H13-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH2-4 C7H14OOH3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC5H11CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OCHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 T VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 8.543e-05 4.404 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 13 14 15 16 17 18 19 20 21 22 23 to resolve AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H8 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OH-1 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H91-5 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-4 C6H112-4 C6H112-5 C6H113-1 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O2-5 C6H13-1 C6H13-2 C7H131-3 C7H131-4 C7H131-5 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC5H12 NC6H14 NC7H16 O O2 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 T TC4H9 VTHF 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 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 to resolve AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H8 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OH-1 C5H11-1 C5H11-2 C5H11O2-1 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H91-5 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-4 C6H112-4 C6H112-5 C6H113-1 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H13-1 C6H13-2 C7H131-3 C7H131-4 C7H131-5 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-6 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH2-4 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 T TC4H9 VTHF 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 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 to resolve AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H8 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10OH-1 C5H11-1 C5H11-2 C5H11O2-1 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H91-5 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H112-5 C6H113-1 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H13-1 C6H13-2 C7H131-3 C7H131-4 C7H131-5 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 T 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 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 AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHO C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H8 C4H10 C4H6 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C5H10-1 C5H10-2 C5H11-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H12-1 C6H12-2 C6H12-3 C6H13-1 C6H13-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-3 C7H14O1-4 C7H14O2-4 C7H14O2-5 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO H H2 H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 N2 NC3H7 NC3H7CHO NC3H7O2 NC4H9CHO NC5H12 NC6H14 NC7H16 O O2CHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 T 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 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 to resolve AC3H5CHO C2H C2H2 C2H3 C2H3CHO C2H4 C2H4O1-2 C2H5 C2H5CHO C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H8 C4H10 C4H6 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C5H10-1 C5H10-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H12-1 C6H12-2 C6H12-3 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-2 CH2 CH2CHO CH2CO CH3 CH3CHCO CH3CHO CH3COCH3 CH3O2 CH3OH CH4 H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5OH IC3H7 IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 N2 NC3H7 NC3H7O2 NC4H9CHO NC5H12 NC6H14 NC7H16 O2CHO PC4H9 SC2H4OH SC3H5CHO ############################################################################## .............................................................................. 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 73 74 75 76 82 83 84 to resolve C3H5-A C4H71-3 C7H133-1 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [166] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 331.72 cm/s with roaming T = 900 K P = 101325.0 Pa **** 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 gas: temperature 900 K pressure 101325 Pa density 0.412305 kg/m^3 mean mol. weight 30.4494 amu 1 kg 1 kmol ----------- ------------ enthalpy 5.7651e+05 1.755e+07 J internal energy 3.3076e+05 1.007e+07 J entropy 8008.1 2.438e+05 J/K Gibbs function -6.6308e+06 -2.019e+08 J heat capacity c_p 1314.1 4.001e+04 J/K heat capacity c_v 1041.1 3.17e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ O2 0.205377 0.215828 -27.858 N2 0.772218 0.710442 -24.8446 NC7H16 0.0224048 0.0737305 -92.5992 [ +665 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.171e-08 8.304 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.566e-09 7.483 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 8.612e-14 7.483 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 2.002e-06 3.37 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.281e-05 2.731 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0005845 1.163 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 0.0001139 5.623 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0003844 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 to resolve AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H8 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H11-1 C5H11O2-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H13-1 C7H131-3 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC5H11CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 T VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.746e-06 6.354 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 10 12 to resolve AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H8 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H11-1 C5H11-2 C5H11O2-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H112-5 C6H113-1 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H13-1 C6H13-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH2-4 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC5H11CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 T VTHF point 12 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.424e-05 6.119 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-3 C3H8 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H91-5 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-4 C6H112-4 C6H112-5 C6H112-6 C6H113-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H13-1 C6H13-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH1-3 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC5H11CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H8OH SC4H9 SC4H9O2 T TC4H9 VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.271e-05 5.118 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 AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-3 C3H8 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OH-1 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H91-5 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-4 C6H112-4 C6H112-5 C6H112-6 C6H113-1 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H13-1 C6H13-2 C7H131-3 C7H131-4 C7H131-5 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH4-2O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC5H12 NC6H14 NC7H16 O O2 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 T TC4H9 VTHF point 4 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 to resolve AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H8 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OH-1 C5H11-1 C5H11-2 C5H11O2-1 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H91-5 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H112-5 C6H113-1 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H13-1 C6H13-2 C7H131-3 C7H131-4 C7H131-5 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH2-4 C7H14OOH2-4O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 T VTHF 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 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 to resolve AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H8 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10OH-1 C5H11-1 C5H11-2 C5H11O2-1 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H91-5 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H112-5 C6H113-1 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H13-1 C6H13-2 C7H131-3 C7H131-4 C7H131-5 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 T 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 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 AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHO C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H8 C4H10 C4H6 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C5H10-1 C5H10-2 C5H11-1 C5H11-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H12-1 C6H12-2 C6H12-3 C6H13-1 C6H13-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-3 C7H14O1-4 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 H H2 H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 N2 NC3H7 NC3H7CHO NC3H7O2 NC4H9CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 T 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 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 AC3H5CHO C2H C2H2 C2H3 C2H3CHO C2H4 C2H4O1-2 C2H5 C2H5CHO C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H8 C4H10 C4H6 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C5H10-1 C5H10-2 C5H11-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H12-1 C6H12-2 C6H12-3 C7H131-3 C7H131-7 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-2 C7H15O2-3 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH3 CH3O2 CH3OCH3 CH3OH CH4 H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5OH IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 N2 NC3H7 NC3H7O2 NC4H9CHO NC5H12 NC6H14 NC7H16 O2CHO PC4H9 SC2H4OH SC3H5CHO ############################################################################## .............................................................................. 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 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 81 82 83 84 to resolve AC3H5CHO C3H4-A C3H5-A C4H71-3 C4H71-4 C5H91-4 C5H92-5 C6H101-3 C6H101-4 C6H101-5 C7H132-5 C7H133-1 C7H133-6 C7H14-1 C7H14-2 C7H14-3 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [172] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 328.58 cm/s with roaming T = 900 K P = 101325.0 Pa **** 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 gas: temperature 900 K pressure 101325 Pa density 0.414065 kg/m^3 mean mol. weight 30.5794 amu 1 kg 1 kmol ----------- ------------ enthalpy 5.7171e+05 1.748e+07 J internal energy 3.27e+05 9.999e+06 J entropy 8004.7 2.448e+05 J/K Gibbs function -6.6325e+06 -2.028e+08 J heat capacity c_p 1328.2 4.062e+04 J/K heat capacity c_v 1056.3 3.23e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ O2 0.204994 0.21451 -27.8599 N2 0.770779 0.706103 -24.8465 NC7H16 0.0242266 0.079387 -92.521 [ +665 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.171e-08 8.278 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 6.682e-08 7.36 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.349e-12 7.361 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.042e-16 7.361 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 2.002e-06 3.302 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.281e-05 2.625 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0005845 1.173 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.009987 -0.04854 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 7.594e-05 5.865 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001709 5.242 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.000865 4.541 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 AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H8 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H11-1 C5H11O2-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H13-1 C7H131-3 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC5H11CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 T VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 9.492e-06 6.263 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 AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H8 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H11-1 C5H11-2 C5H11O2-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H112-5 C6H113-1 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H13-1 C6H13-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH2-4 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H8O MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC5H12 NC6H14 NC7H16 O O2 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 T VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.424e-05 6.157 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-3 C3H8 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H91-5 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-4 C6H112-4 C6H112-5 C6H112-6 C6H113-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H13-1 C6H13-2 C7H131-3 C7H131-4 C7H131-5 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH1-3 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H8O MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC5H11CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 T TC4H9 VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.271e-05 5.953 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 AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-3 C3H8 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OH-1 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H91-5 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-4 C6H112-4 C6H112-5 C6H112-6 C6H113-1 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H13-1 C6H13-2 C7H131-3 C7H131-4 C7H131-5 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH4-2O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC5H12 NC6H14 NC7H16 O O2 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 T TC4H9 VTHF point 4 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 to resolve AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H8 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OH-1 C5H11-1 C5H11-2 C5H11O2-1 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H91-5 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H112-5 C6H113-1 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H13-1 C6H13-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 T VTHF 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 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 to resolve AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H8 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10OH-1 C5H11-1 C5H11-2 C5H11O2-1 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H91-5 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H113-1 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H13-1 C6H13-2 C7H131-3 C7H131-4 C7H131-5 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 T 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 52 53 to resolve AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHO C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H8 C4H10 C4H6 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C5H10-1 C5H10-2 C5H11-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H12-1 C6H12-2 C6H12-3 C6H13-1 C6H13-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-3 C7H14O1-4 C7H14O2-4 C7H14O2-5 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 H H2 H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 N2 NC3H7 NC3H7CHO NC3H7O2 NC4H9CHO NC5H12 NC6H14 NC7H16 O O2CHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 T 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 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 AC3H5CHO C2H C2H2 C2H3 C2H3CHO C2H4 C2H4O1-2 C2H5 C2H5CHO C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H8 C4H10 C4H6 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C5H10-1 C5H10-2 C5H11-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H12-1 C6H12-2 C6H12-3 C7H131-3 C7H131-7 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-2 CH2CCH2OH CH2CHO CH2CO CH2O CH3 CH3CHCO CH3CHO CH3CO CH3COCH3 CH3O2 CH3OCH3 CH3OH CH4 H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5OH IC3H7 IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 N2 NC3H7 NC4H9CHO NC5H12 NC6H14 NC7H16 O2CHO PC4H9 SC2H4OH SC3H5CHO ############################################################################## .............................................................................. 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 65 66 67 68 69 70 71 72 73 74 75 76 77 78 82 83 84 to resolve AC3H5CHO C3H4-A C3H5-A C4H71-3 C4H71-4 C5H91-4 C6H101-3 C6H101-4 C6H101-5 C7H132-5 C7H133-1 C7H133-6 C7H14-1 C7H14-2 C7H14-3 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [169] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 314.11 cm/s with roaming T = 900 K P = 101325.0 Pa **** 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 gas: temperature 900 K pressure 101325 Pa density 0.417566 kg/m^3 mean mol. weight 30.8379 amu 1 kg 1 kmol ----------- ------------ enthalpy 5.6228e+05 1.734e+07 J internal energy 3.1962e+05 9.856e+06 J entropy 7997.8 2.466e+05 J/K Gibbs function -6.6358e+06 -2.046e+08 J heat capacity c_p 1355.9 4.181e+04 J/K heat capacity c_v 1086.2 3.35e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ O2 0.204233 0.211921 -27.8636 N2 0.767917 0.697583 -24.8502 NC7H16 0.02785 0.0904951 -92.3816 [ +665 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 8.251 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 8.018e-07 7.002 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 8.819e-11 7.034 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.85e-15 7.034 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 4.005e-06 3.003 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 6.842e-05 1.857 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 7.594e-05 5.568 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 8.543e-05 5.966 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001081 5.091 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0008211 5.576 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.01403 4.873 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 AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H8 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H11-1 C5H11O2-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H13-1 C7H131-3 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H8O MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 T VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 9.492e-06 6.126 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 AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H8 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H11-1 C5H11-2 C5H11O2-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H112-5 C6H113-1 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H13-1 C6H13-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H8O MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC5H12 NC6H14 NC7H16 O O2 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 T TC4H9 VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.898e-05 5.977 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H8 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H91-5 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-4 C6H112-4 C6H112-5 C6H112-6 C6H113-1 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H13-1 C6H13-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H8O MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC5H12 NC6H14 NC7H16 O O2 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 T TC4H9 VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 8.543e-05 5.105 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 19 to resolve AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COCH2 C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H8 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OH-1 C5H11-1 C5H11-2 C5H11O2-1 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-4 C6H112-4 C6H112-5 C6H113-1 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H13-1 C6H13-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 T TC4H9 VTHF point 4 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 28 to resolve AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H8 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10OH-1 C5H11-1 C5H11-2 C5H11O2-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H91-5 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H12-1 C6H12-2 C6H12-3 C6H13-1 C6H13-2 C7H131-3 C7H131-4 C7H131-5 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OCHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 T VTHF 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 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 to resolve AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H8 C4H10 C4H6 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H11-1 C5H11-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H12-1 C6H12-2 C6H12-3 C6H13-1 C6H13-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 T 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 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 AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHO C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H8 C4H10 C4H6 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C5H10-1 C5H10-2 C5H11-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H12-1 C6H12-2 C6H12-3 C6H13-1 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O2-4 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO H H2 H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 N2 NC3H7 NC3H7CHO NC3H7O2 NC4H9CHO NC5H12 NC6H14 NC7H16 O O2CHO OH PC2H4OH PC4H9 SC2H4OH SC3H5CHO SC4H9 ############################################################################## .............................................................................. 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 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 AC3H5CHO C2H3CHO C2H4 C2H4O1-2 C2H5 C2H5CHO C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H8 C4H10 C4H6 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H8-1 C4H8-2 C5H10-1 C5H10-2 C5H11-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H12-1 C6H12-2 C6H12-3 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H15-1 C7H15-2 C7H15-3 C7H15-4 CH2CHO CH2CO CH3 CH3CHCO CH3CHO CH3OH H2O2 HCO HO2 HOCHO IC3H7 IC4H10 IC4H7 IC4H7OH IC4H8 N2 NC3H7 NC4H9CHO NC5H12 NC6H14 NC7H16 O2CHO PC4H9 SC2H4OH SC3H5CHO ############################################################################## .............................................................................. 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 68 69 70 71 to resolve C3H5-A ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [154] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 252.02 cm/s with roaming T = 900 K P = 101325.0 Pa **** 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 gas: temperature 900 K pressure 101325 Pa density 0.426205 kg/m^3 mean mol. weight 31.4759 amu 1 kg 1 kmol ----------- ------------ enthalpy 5.3966e+05 1.699e+07 J internal energy 3.0192e+05 9.503e+06 J entropy 7980.9 2.512e+05 J/K Gibbs function -6.6432e+06 -2.091e+08 J heat capacity c_p 1422.1 4.476e+04 J/K heat capacity c_v 1158 3.645e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ O2 0.202355 0.205716 -27.8729 N2 0.760854 0.677157 -24.8594 NC7H16 0.0367918 0.117127 -92.1032 [ +665 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.251e-07 7.613 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.517e-08 6.087 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.134e-12 6.079 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.273e-16 6.079 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 2.227 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002053 1.633 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.005261 0.1101 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 3.797e-05 5.87 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002162 4.914 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0005474 5.403 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.001386 5.965 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.01578 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 AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H8 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H11-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O2-4 C6H12O2-5 C6H13-1 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H8O MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OCHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 T VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.594e-05 6.004 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0003844 5.186 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 to resolve AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H8 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H11-1 C5H11-2 C5H11O2-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O2-4 C6H12O2-5 C6H13-1 C6H13-2 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H8O MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OCHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 T VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001709 5.009 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 1 5 6 7 8 9 10 11 12 13 14 15 16 17 18 to resolve AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H8 C4H10 C4H6 C4H6CHO1-14 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H11-1 C5H11-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H13-1 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OCHO OH PC2H4OH PC4H9 SC2H4OH SC3H5CHO SC4H9 T VTHF point 1 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001709 4.615 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 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 to resolve AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H8 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H11-1 C5H11-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H12-1 C6H12-2 C6H12-3 C6H13-1 C6H13-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7O2 NC4H9CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OH PC2H4OH PC4H9 SC2H4OH SC3H5CHO SC4H9 T u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0003844 5.268 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 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 38 to resolve AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H8 C4H10 C4H6 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C5H10-1 C5H10-2 C5H10O1-3 C5H11-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H12-1 C6H12-2 C6H12-3 C6H13-1 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O3-4 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-2 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH3 CH3O CH3O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC4H10 IC4H7 IC4H7OH IC4H8 N2 NC3H7 NC3H7CHO NC3H7O2 NC4H9CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OH PC2H4OH PC4H9 SC2H4OH SC3H5CHO SC4H9 T 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 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 to resolve AC3H5CHO C2H C2H2 C2H3 C2H3CHO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHO C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H8 C4H10 C4H6 C4H6CHO1-14 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H8-1 C4H8-2 C4H8O1-2 C5H10-1 C5H10-2 C5H11-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H12-1 C6H12-2 C6H12-3 C6H13-1 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H15-1 C7H15-2 C7H15-3 C7H15-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH3 CH3O CH3O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO H H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC4H10 IC4H7 IC4H7OH IC4H8 N2 NC3H7 NC3H7CHO NC4H9CHO NC5H12 NC6H14 NC7H16 O O2CHO OH PC4H9 SC2H4OH SC3H5CHO ############################################################################## .............................................................................. 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 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 AC3H5CHO C2H3CHO C2H4 C2H4O1-2 C2H5 C2H5CHO C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H8 C4H10 C4H6 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H8-1 C4H8-2 C5H10-1 C5H10-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H12-1 C6H12-2 C6H12-3 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H15-1 C7H15-2 C7H15-3 C7H15-4 CH2CHO CH2CO CH2O CH3CHCO CH3CHO CH3O CH3OH H2O2 HCCO HCO HO2 HOCHO IC3H7 IC4H10 IC4H7 IC4H7OH IC4H8 N2 NC3H7 NC4H9CHO NC5H12 NC6H14 NC7H16 O O2CHO PC4H9 SC2H4OH SC3H5CHO ############################################################################## .............................................................................. 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 54 55 56 57 58 59 60 61 62 63 to resolve C2H5 C3H5-A C4H71-3 C4H71-4 C5H91-4 C6H101-3 C6H101-4 C6H101-5 C7H132-4 NC3H7 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [138] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 101.63 cm/s with roaming
{300: array([ 0.07125584, 0.2949179 , 0.39702322, 0.41381409, 0.39633766, 0.33971798, 0.16249274, 0.04815953]), 600: array([ 0.44267337, 1.08647278, 1.33434947, 1.37371503, 1.34790759, 1.24498522, 0.83814504, 0.27633051]), 900: array([ 1.67360786, 2.86000631, 3.25401559, 3.31717371, 3.28584512, 3.14111835, 2.52015079, 1.01629565])}
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-heptane-00pc.pdf')
# 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 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 gas: temperature 300 K pressure 101325 Pa density 1.19939 kg/m^3 mean mol. weight 29.5257 amu 1 kg 1 kmol ----------- ------------ enthalpy -58453 -1.726e+06 J internal energy -1.4293e+05 -4.22e+06 J entropy 6822.1 2.014e+05 J/K Gibbs function -2.1051e+06 -6.215e+07 J heat capacity c_p 1030.7 3.043e+04 J/K heat capacity c_v 749.07 2.212e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ O2 0.208097 0.225528 -26.2314 N2 0.782444 0.742371 -23.2785 NC7H16 0.00945895 0.0321017 -131.66 [ +665 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 4.767 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.001946 3.923 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.01478 3.155 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 AC3H5CHO AC3H5OOH C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H3 C3H4-A C3H4-P C3H5-A C3H5O C3H5OH C3H6 C3H6COC2H5-1 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3O2 C4H8OOH2-3O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OOH1-2O2 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H11-1 C5H11O2-1 C5H11O2-2 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111O2-3 C6H111O2-4 C6H112-4 C6H112O2-1 C6H113O2-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OOH1-2O2 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H13-1 C6H13O2-1 C6H13O2H-1 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH2 CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5OH IC3H7 IC3H7O2 IC3H7O2H IC4H10 IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET24 NC6D1KET35 NC6D1KET46 NC6D1KET64 NC6H14 NC6KET13 NC6KET14 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H T VTHF heptan2one heptan3one heptan4one heptanal oxopropanal pent4en2one penta12diene u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002563 3.942 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.006568 2.996 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001233 5.25 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0003511 4.506 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 AC3H5CHO AC3H5OOH C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H3 C3H4-A C3H4-P C3H5-A C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H11-1 C5H11O2-1 C5H11O2-2 C5H11O2H-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-4 C6H112-4 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OOH1-3O2 C6H13O2-1 C6H13O2-2 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH2 CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H8O MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET13 NC5H11CHO NC5H12 NC5KET13 NC5KET24 NC6D1KET35 NC6H14 NC6KET13 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2C7H14OH-2 O2CHO OCHO OH PC2H4OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H T VTHF heptan2one heptan3one heptan4one heptanal oxopropanal pent4en2one penta12diene u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001281 5.416 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0007298 4.008 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 AC3H5CHO AC3H5OOH C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 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 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3O2 C4H8OOH2-3O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H11-1 C5H11O2-1 C5H11O2-2 C5H11O2H-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111O2-4 C6H112-4 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O2-4 C6H12O2-5 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H13O2-1 C6H13O2H-1 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH2 CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET24 NC6H14 NC6KET13 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OH PC2H4OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9O2 T VTHF heptan2one heptan3one heptan4one heptanal oxopropanal pent4en2one penta12diene 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 AC3H5CHO C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COCH2 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 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OOH1-3O2 C5H11O2-1 C5H11O2-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12OOH1-3O2 C6H13O2-1 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH1-2O2 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH2 CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC5H11CHO NC5H12 NC5KET13 NC6H14 NC7H16 NC7KET13 NC7KET14 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2C7H14OH-2 O2CHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9O2 T VTHF heptan2one heptan3one oxopropanal pent4en2one penta12diene 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 45 to resolve AC3H5CHO C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H8 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H11O2-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH1-2O2 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-3O2 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH2 CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC4H10 IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC4KET13 NC5H12 NC5KET13 NC7H16 NC7KET13 NC7KET14 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C6H12OH-1 O2C7H14OH-2 O2CHO OH PC2H4OH PC4H9O2 SC2H4OH SC3H5CHO T 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 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 to resolve AC3H5CHO C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COCH2 C2H5O2 C2H5OH C2H6 C3H3 C3H4-A C3H4-P C3H5-A C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H8 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H12-1 C6H12-2 C6H12-3 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH1-2O2 C7H14OOH1-3O2 C7H14OOH2-3O2 C7H14OOH2-4O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5O2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH2 CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OH CH4 CHCHCHO CO H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC4H10 IC4H7OH IC4H8 N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC5H12 NC7H16 NC7KET13 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET42 O O2 O2C2H4OH O2CHO OH PC2H4OH SC2H4OH SC3H5CHO T 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 39 40 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 to resolve C2H2 C2H3 C2H3CHO C2H4O1-2 C2H5 C2H5OH C2H6 C3H3 C3H4-A C3H4-P C3H5-A C3H6 C3H6O1-2 C3H8 C4H10 C4H6 C4H6CHO1-14 C4H71-3 C4H71-4 C4H7CHO1-1 C4H8-1 C4H8-2 C5H10-1 C5H10-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H12-1 C6H12-2 C6H12-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H15-1 C7H15-2 C7H15-3 CH2 CH2CHO CH2CO CH3 CH3CHCO CH3CHO CH3COCH2O2 CH3O CH3OH CH4 CO H2O2 HCCO HCO HO2 HOCHO IC3H7 IC4H10 IC4H8 N2 NC3H7 NC5H12 NC7H16 O O2CHO OH SC2H4OH SC3H5CHO ############################################################################## .............................................................................. 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 43 91 92 93 94 95 96 to resolve C3H5-A C4H71-3 C7H132-4 CH3COCH2O2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [159] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 7.14 cm/s with roaming T = 300 K P = 101325.0 Pa **** 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 gas: temperature 300 K pressure 101325 Pa density 1.21559 kg/m^3 mean mol. weight 29.9245 amu 1 kg 1 kmol ----------- ------------ enthalpy -92841 -2.778e+06 J internal energy -1.7619e+05 -5.273e+06 J entropy 6781 2.029e+05 J/K Gibbs function -2.1271e+06 -6.365e+07 J heat capacity c_p 1042.6 3.12e+04 J/K heat capacity c_v 764.79 2.289e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ O2 0.206922 0.221266 -26.237 N2 0.778029 0.728342 -23.2841 NC7H16 0.0150489 0.0503922 -131.196 [ +665 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.602e-05 5.646 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002737 4.283 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.002078 3.927 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.01578 3.266 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 AC3H5CHO AC3H5OOH C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-3 C3H6COC2H5-1 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3O2 C4H8OOH2-3O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-4O2 C5H11O2-1 C5H11O2-2 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111O2-4 C6H111O2-6 C6H112-4 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H13O2-1 C6H13O2-2 C6H13O2H-1 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H8O IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET24 NC6H14 NC6KET13 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC4H9O2 SC4H9O2H T VTHF heptan2one heptan3one heptan4one heptanal oxopropanal pent4en2one penta12diene u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.898e-05 5.962 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 6.082e-05 5.734 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.924e-05 6.112 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002192 4.909 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.951e-05 5.52 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001111 5.111 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.001265 4.195 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 AC3H5CHO AC3H5OOH C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5CO C2H5COC2H3 C2H5COC2H4P C2H5COC2H4S C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6COC2H5-1 C3H6COCH3-1 C3H6COCH3-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H6CHO1-44 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7O C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OH-1O2 C4H8OH-2O2 C4H8OOH1-2 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C4H8OOH2-3 C4H8OOH2-3O2 C4H8OOH2-4 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10CHO-1 C5H10CHO-2 C5H10CHO-3 C5H10CHO-4 C5H10CHO-5 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OH-2 C5H10OOH1-2 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4 C5H10OOH1-4O2 C5H10OOH2-1O2 C5H10OOH2-3 C5H10OOH2-3O2 C5H10OOH2-4 C5H10OOH2-4O2 C5H10OOH2-5O2 C5H10OOH3-1O2 C5H10OOH3-2O2 C5H11-1 C5H11-2 C5H11O-1 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H11O2H-3 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH4-6O2 C6H101OOH5-3 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H111O2H-5 C6H111O2H-6 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-4 C6H112O2-5 C6H112O2-6 C6H112O2H-4 C6H112O2H-5 C6H112O2H-6 C6H113-1 C6H113O2-1 C6H113O2-2 C6H113O2H-1 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4 C6H12OOH1-4O2 C6H12OOH1-5O2 C6H12OOH2-3O2 C6H12OOH2-4O2 C6H12OOH2-5O2 C6H12OOH3-1O2 C6H12OOH3-4O2 C6H12OOH3-5O2 C6H13-1 C6H13-2 C6H13-3 C6H13O-1 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C6H13O2H-3 C7H131-3 C7H131-4 C7H131-5 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-6 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-1 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH1-5O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O-2 C7H15O-3 C7H15O-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OCHO CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2 CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CH2OCHO HO2CHO HOC3H6O2 HOCH2O HOCH2O2 HOCH2O2H HOCHO IC3H5OH IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H8 IC4H9O2 IC4H9O2H MVOX N2 NC3H7 NC3H7CHO NC3H7CO NC3H7COC2H4P NC3H7COC2H5 NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9CO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET14 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET21 NC5KET23 NC5KET24 NC5KET25 NC5KET31 NC5KET32 NC6D1KET35 NC6D1KET46 NC6D1KET53 NC6D1KET64 NC6H14 NC6KET12 NC6KET13 NC6KET14 NC6KET23 NC6KET24 NC6KET25 NC6KET31 NC6KET35 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C6H12OH-3 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CH2OCH2O2H O2CHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC3H5CO SC4H8OH SC4H9 SC4H9O2 SC4H9O2H T TC4H9O2 TC4H9O2H VTHF formicanhydride heptan2one heptan3one heptan4one heptanal oxopropanal pent4en2one penta12diene u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.424e-05 5.724 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 AC3H5CHO AC3H5OOH C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6COC2H5-1 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OH-1O2 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10CHO-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-1O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H10OOH3-2O2 C5H11-1 C5H11-2 C5H11O-1 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H11O2H-3 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH4-6O2 C6H101OOH5-3 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H111O2H-5 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-5 C6H112O2-6 C6H112O2H-4 C6H113-1 C6H113O2-1 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H12OOH2-5O2 C6H13-1 C6H13-2 C6H13O-1 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-1 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH1-5O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O-2 C7H15O-3 C7H15O-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CH2OCHO HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H9O2 IC4H9O2H IO2C4H8OH MVOX N2 NC3H7 NC3H7CHO NC3H7COC2H4P NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET14 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET23 NC5KET24 NC5KET31 NC5KET32 NC6D1KET35 NC6D1KET46 NC6H14 NC6KET12 NC6KET13 NC6KET14 NC6KET24 NC6KET25 NC6KET35 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H T TC4H9 TC4H9O2 TC4H9O2H VTHF heptan2one heptan3one heptan4one heptanal oxopropanal pent4en2one penta12diene u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002563 4.669 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 AC3H5CHO AC3H5OOH C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-4 C6H112O2-5 C6H112O2H-4 C6H113-1 C6H113O2-1 C6H113O2-2 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H12OOH2-5O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET12 NC4KET13 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET23 NC5KET24 NC6D1KET35 NC6D1KET46 NC6H14 NC6KET13 NC6KET14 NC6KET24 NC6KET25 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C6H12OH-3 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H T TC4H9 TC4H9O2 VTHF heptan2one heptan3one heptan4one heptanal oxopropanal pent4en2one penta12diene 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 AC3H5CHO AC3H5OOH C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112O2-1 C6H112O2-5 C6H112O2H-4 C6H113O2-1 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OH-3 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET24 NC6D1KET35 NC6H14 NC6KET13 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H T TC4H9 TC4H9O2 VTHF heptan2one heptan3one heptan4one heptanal oxopropanal pent4en2one penta12diene 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 AC3H5CHO AC3H5OOH C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OH-1 C5H10OOH1-3O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112O2-1 C6H113O2-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-3O2 C6H12OOH2-4O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET24 NC6H14 NC6KET13 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H T TC4H9 TC4H9O2 VTHF heptan2one heptan3one heptan4one heptanal pent4en2one penta12diene 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 to resolve AC3H5CHO C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHO C2H5COC2H4P C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET13 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-3 C4H8O1-4 C4H8OOH1-3O2 C4H8OOH2-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OOH1-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12OOH1-3O2 C6H13-1 C6H13O2-1 C6H13O2-2 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH2 CH2CHO CH2CO CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OH CH4 CHCHCHO EDHF ETES1 H H2O2 HCCO HCCOH HCO HO2 HOC3H6O2 HOCHO IC3H5OH IC3H7 IC3H7O2 IC3H7O2H IC4H10 IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC5H12 NC5KET13 NC5KET24 NC6H14 NC7H16 NC7KET13 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET42 NC7KET43 O O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2C7H14OH-2 O2CHO OH PC2H4OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9 SC4H9O2 heptan2one pent4en2one ############################################################################## .............................................................................. 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 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 to resolve C2H5 C2H5COCH2 C2H5O2 C2H5OH C3H4-P C3H5-A C4H6 C4H71-3 C4H71-4 C4H7OOH1-4 C4H8-2 C4H8O1-3 C4H8OOH1-3O2 C5H10-2 C5H10OOH1-3O2 C5H11-1 C5H11O2-1 C5H11O2-2 C5H81-3 C5H81-4 C5H91-3 C5H92-4 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12OOH1-3O2 C6H13-1 C6H13O2-1 C6H13O2-2 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H14O1-3 C7H14O1-4 C7H14O2-4 C7H14O2-5 C7H14O3-5 C7H14OOH1-2O2 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH2CHO CH3COCH2 CH3COCH2O2 CH3O CH3O2 HOC3H6O2 IC3H7 IC3H7O2 IC4H10 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC4KET13 NC7KET13 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET42 NC7KET43 O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2C7H14OH-2 PC2H4OH PC4H9 PC4H9O2 SC4H9 SC4H9O2 ############################################################################## .............................................................................. 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 53 54 55 56 57 58 59 60 61 62 to resolve C7H15-1 C7H15-2 C7H15-3 C7H15-4 NC3H7O2 PC4H9O2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [177] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 29.52 cm/s with roaming T = 300 K P = 101325.0 Pa **** 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 gas: temperature 300 K pressure 101325 Pa density 1.22629 kg/m^3 mean mol. weight 30.1879 amu 1 kg 1 kmol ----------- ------------ enthalpy -1.1505e+05 -3.473e+06 J internal energy -1.9768e+05 -5.968e+06 J entropy 6754 2.039e+05 J/K Gibbs function -2.1413e+06 -6.464e+07 J heat capacity c_p 1050.4 3.171e+04 J/K heat capacity c_v 774.95 2.339e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ O2 0.206147 0.218513 -26.2408 N2 0.775112 0.719281 -23.2879 NC7H16 0.0187406 0.0622065 -130.976 [ +665 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 5.915 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.421e-05 4.826 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.11e-05 5.954 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.389e-05 5.836 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H4S C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6COCH3-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H6CHO1-43 C4H6CHO1-44 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7O C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OH-1O2 C4H8OH-2O2 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C4H8OOH2-3 C4H8OOH2-3O2 C4H8OOH2-4 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10CHO-1 C5H10CHO-2 C5H10CHO-3 C5H10CHO-4 C5H10CHO-5 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OH-2 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-1O2 C5H10OOH2-3O2 C5H10OOH2-4 C5H10OOH2-4O2 C5H10OOH3-2O2 C5H11-1 C5H11-2 C5H11-3 C5H11O-1 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H11O2H-3 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH4-6O2 C6H101OOH5-3 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H111O2H-5 C6H111O2H-6 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-4 C6H112O2-5 C6H112O2-6 C6H112O2H-4 C6H112O2H-5 C6H113-1 C6H113O2-1 C6H113O2-2 C6H113O2H-1 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-3 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OH-2 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H12OOH2-5O2 C6H12OOH3-5O2 C6H13-1 C6H13-2 C6H13-3 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C6H13O2H-3 C7H131-3 C7H131-4 C7H131-5 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-6 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-1 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O-2 C7H15O-3 C7H15O-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CC4H8O CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2 CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CH2OCHO HO2CHO HOC3H6O2 HOCH2O2 HOCH2O2H HOCHO IC3H5CHO IC3H5OH IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H7OH IC4H8 IC4H8O IC4H9 IC4H9O2 IC4H9O2H MVOX N2 NC3H7 NC3H7CHO NC3H7COC2H5 NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET21 NC5KET23 NC5KET24 NC5KET31 NC5KET32 NC6D1KET46 NC6H14 NC6KET13 NC6KET14 NC6KET24 NC6KET35 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C6H12OH-3 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC3H5CO SC4H8OH SC4H9 SC4H9O2 SC4H9O2H T TC3H6OHCHO TC4H9 TC4H9O2 TC4H9O2H VTHF formicanhydride heptan2one heptan3one heptan4one heptanal hex5en3one oxopropanal pent4en2one penta12diene u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.068e-05 5.804 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.014e-05 6.366 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001732 4.915 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.004439 4.427 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5CO C2H5COC2H3 C2H5COC2H4P C2H5COC2H4S C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6COCH3-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H6CHO1-43 C4H6CHO1-44 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7O C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OH-1O2 C4H8OH-2O2 C4H8OOH1-2 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1 C4H8OOH2-1O2 C4H8OOH2-3 C4H8OOH2-3O2 C4H8OOH2-4 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10CHO-1 C5H10CHO-2 C5H10CHO-3 C5H10CHO-4 C5H10CHO-5 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OH-2 C5H10OOH1-2 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4 C5H10OOH1-4O2 C5H10OOH2-1O2 C5H10OOH2-3 C5H10OOH2-3O2 C5H10OOH2-4 C5H10OOH2-4O2 C5H10OOH2-5O2 C5H10OOH3-1O2 C5H10OOH3-2O2 C5H11-1 C5H11-2 C5H11-3 C5H11O-1 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H11O2H-3 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H91-5 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH4-6O2 C6H101OOH5-3 C6H101OOH6-4 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H111O2H-5 C6H111O2H-6 C6H112-4 C6H112-5 C6H112-6 C6H112O2-1 C6H112O2-4 C6H112O2-5 C6H112O2-6 C6H112O2H-4 C6H112O2H-5 C6H112O2H-6 C6H113-1 C6H113O2-1 C6H113O2-2 C6H113O2H-1 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-3 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OH-2 C6H12OH-3 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4 C6H12OOH1-4O2 C6H12OOH2-3O2 C6H12OOH2-4 C6H12OOH2-4O2 C6H12OOH2-5O2 C6H12OOH3-1O2 C6H12OOH3-5O2 C6H13-1 C6H13-2 C6H13-3 C6H13O-1 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C6H13O2H-3 C7H131-3 C7H131-4 C7H131-5 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-6 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-1 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH1-5O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O-2 C7H15O-3 C7H15O-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CC4H8O CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OCHO CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2 CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CH2OCHO HO2CHO HOC3H6O2 HOCH2O HOCH2O2 HOCH2O2H HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H7OH IC4H8 IC4H8O IC4H9 IC4H9O2 IC4H9O2H MVOX N2 NC3H7 NC3H7CHO NC3H7CO NC3H7COC2H4P NC3H7COC2H5 NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9CO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET14 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET21 NC5KET23 NC5KET24 NC5KET25 NC5KET31 NC5KET32 NC6D1KET46 NC6D1KET64 NC6H14 NC6KET13 NC6KET14 NC6KET24 NC6KET25 NC6KET31 NC6KET35 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C6H12OH-3 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CH2OCH2O2H O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC3H5CO SC4H8OH SC4H9 SC4H9O2 SC4H9O2H T TC3H6OHCHO TC4H9 TC4H9O2 TC4H9O2H VTHF formicanhydride heptan2one heptan3one heptan4one heptanal hex5en3one oxopropanal pent4en2one penta12diene u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.068e-05 5.784 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0004105 4.34 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H4S C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6COC2H5-1 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OH-1O2 C4H8OH-2O2 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C4H8OOH2-3 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10CHO-2 C5H10CHO-3 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OH-2 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-1O2 C5H10OOH2-3O2 C5H10OOH2-4 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O-1 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H11O2H-3 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH5-3 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H111O2H-5 C6H111O2H-6 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-4 C6H112O2-5 C6H112O2H-4 C6H113-1 C6H113O2-1 C6H113O2-2 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H13-1 C6H13-2 C6H13O-1 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-1 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O-2 C7H15O-3 C7H15O-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET23 NC5KET24 NC6H14 NC6KET13 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC4H8OH SC4H9 SC4H9O2 SC4H9O2H T TC4H9 TC4H9O2 VTHF heptan2one heptan3one heptan4one heptanal oxopropanal pent4en2one penta12diene u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001139 5.12 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 21 22 to resolve AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6COC2H5-1 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OH-1O2 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C4H8OOH2-3 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OH-2 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4 C5H10OOH2-4O2 C5H10OOH3-2O2 C5H11-1 C5H11-2 C5H11O-1 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH5-3 C6H101OOH5-3O2 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H111O2H-5 C6H111O2H-6 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-4 C6H112O2-5 C6H112O2-6 C6H112O2H-4 C6H113-1 C6H113O2-1 C6H113O2-2 C6H113O2H-1 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H12OOH2-5O2 C6H12OOH3-5O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-1 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O-2 C7H15O-3 C7H15O-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H9 IC4H9O2 IO2C4H8OH MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET12 NC4KET13 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET23 NC5KET24 NC6H14 NC6KET13 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C6H12OH-3 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC4H8OH SC4H9 SC4H9O2 SC4H9O2H T TC4H9 TC4H9O2 TC4H9O2H VTHF heptan2one heptan3one heptan4one heptanal oxopropanal pent4en2one penta12diene point 4 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002563 4.775 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 to resolve AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH5-3 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-4 C6H112O2-5 C6H112O2H-4 C6H113-1 C6H113O2-1 C6H113O2-2 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET23 NC5KET24 NC6D1KET35 NC6H14 NC6KET13 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H T TC4H9 TC4H9O2 VTHF heptan2one heptan3one heptan4one heptanal oxopropanal pent4en2one penta12diene 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 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 AC3H5CHO AC3H5OOH C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OH-1 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-5 C6H113O2-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET24 NC6H14 NC6KET13 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H T TC4H9 TC4H9O2 VTHF heptan2one heptan3one heptan4one heptanal pent4en2one penta12diene 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 to resolve AC3H5CHO AC3H5OOH C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHO C2H5COC2H4P C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-3 C4H8O1-4 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OH-1 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112O2-1 C6H112O2-5 C6H113O2-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-3O2 C6H12OOH2-4O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C7H131-3 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO EDHF ETES1 H H2 H2O2 HCCO HCCOH HCO HO2 HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC5H11CHO NC5H12 NC5KET13 NC5KET24 NC6H14 NC7H16 NC7KET13 NC7KET14 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H TC4H9 TC4H9O2 VTHF heptan2one heptan3one heptan4one heptanal pent4en2one ############################################################################## .............................................................................. 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 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 to resolve AC3H5CHO C2H3 C2H5 C2H5CHO C2H5COC2H4P C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H3 C3H4-P C3H5-A C3H5-T C3H5O C3H6 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3O2 C3H8 C4H10 C4H6 C4H71-3 C4H71-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-3 C4H8OOH1-3O2 C4H8OOH2-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10OOH1-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12OOH1-3O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-3 C7H14O1-3 C7H14O1-4 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH2CHO CH3 CH3CHCO CH3COCH2 CH3COCH2O2 CH3O CH3O2 CH3O2H HOC3H6O2 IC3H7 IC3H7O2 IC4H10 IC4H8 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC4KET13 NC5H12 NC5KET13 NC5KET24 NC7H16 NC7KET13 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET42 NC7KET43 O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2C7H14OH-2 O2CHO PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC4H9 SC4H9O2 TC4H9O2 ############################################################################## .............................................................................. 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 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 to resolve C2H5COCH2 C2H5O2 C4H7OOH1-4 C5H11-1 C5H11O2-1 C5H11O2-2 C5H9OOH1-4 C6H13-1 C6H13O2-1 C7H14OOH1-2O2 C7H14OOH1-3O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH3COCH2 IC3H7O2 NC3H7COCH2 NC3H7O2 NC7KET13 NC7KET24 NC7KET35 NC7KET42 O2C6H12OH-1 PC4H9 PC4H9O2 SC4H9 SC4H9O2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [181] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 39.70 cm/s with roaming T = 300 K P = 101325.0 Pa **** 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 gas: temperature 300 K pressure 101325 Pa density 1.23161 kg/m^3 mean mol. weight 30.3189 amu 1 kg 1 kmol ----------- ------------ enthalpy -1.2595e+05 -3.819e+06 J internal energy -2.0822e+05 -6.313e+06 J entropy 6740.7 2.044e+05 J/K Gibbs function -2.1482e+06 -6.513e+07 J heat capacity c_p 1054.2 3.196e+04 J/K heat capacity c_v 779.94 2.365e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ O2 0.205761 0.217162 -26.2426 N2 0.773663 0.714834 -23.2897 NC7H16 0.0205761 0.0680042 -130.883 [ +665 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 5.752 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.711e-05 5.062 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 8.22e-05 5.608 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.315e-06 6.774 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001875 4.943 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H4S C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6COCH3-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H6CHO1-43 C4H6CHO1-44 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7O C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OH-1O2 C4H8OH-2O2 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1 C4H8OOH2-1O2 C4H8OOH2-3 C4H8OOH2-3O2 C4H8OOH2-4 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10CHO-1 C5H10CHO-2 C5H10CHO-3 C5H10CHO-4 C5H10CHO-5 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OH-2 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-1O2 C5H10OOH2-3 C5H10OOH2-3O2 C5H10OOH2-4 C5H10OOH2-4O2 C5H10OOH3-2O2 C5H11-1 C5H11-2 C5H11-3 C5H11O-1 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H11O2H-3 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH4-6O2 C6H101OOH5-3 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H111O2H-5 C6H111O2H-6 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-4 C6H112O2-5 C6H112O2-6 C6H112O2H-4 C6H112O2H-5 C6H113-1 C6H113O2-1 C6H113O2-2 C6H113O2H-1 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-3 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OH-2 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-3O2 C6H12OOH2-4O2 C6H12OOH2-5O2 C6H12OOH3-5O2 C6H13-1 C6H13-2 C6H13-3 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C6H13O2H-3 C7H131-3 C7H131-4 C7H131-5 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-6 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-1 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O-2 C7H15O-3 C7H15O-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CC4H8O CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2 CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CH2OCHO HO2CHO HOC3H6O2 HOCH2O2 HOCH2O2H HOCHO IC3H5CHO IC3H5OH IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H7OH IC4H8 IC4H8O IC4H9 IC4H9O2 IC4H9O2H MVOX N2 NC3H7 NC3H7CHO NC3H7COC2H5 NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET21 NC5KET23 NC5KET24 NC5KET31 NC5KET32 NC6D1KET46 NC6H14 NC6KET13 NC6KET14 NC6KET24 NC6KET25 NC6KET35 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C6H12OH-3 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CH2OCH2O2H O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC3H5CO SC4H8OH SC4H9 SC4H9O2 SC4H9O2H T TC3H6OHCHO TC4H9 TC4H9O2 TC4H9O2H VTHF formicanhydride heptan2one heptan3one heptan4one heptanal hex5en2one hex5en3one oxopropanal pent4en2one penta12diene u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.068e-05 5.817 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.602e-06 6.653 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001299 5.102 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.002219 4.123 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5CO C2H5COC2H3 C2H5COC2H4P C2H5COC2H4S C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6COCH3-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H6CHO1-43 C4H6CHO1-44 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7O C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OH-1O2 C4H8OH-2O2 C4H8OOH1-2 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1 C4H8OOH2-1O2 C4H8OOH2-3 C4H8OOH2-3O2 C4H8OOH2-4 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10CHO-1 C5H10CHO-2 C5H10CHO-3 C5H10CHO-4 C5H10CHO-5 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OH-2 C5H10OOH1-2 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4 C5H10OOH1-4O2 C5H10OOH2-1O2 C5H10OOH2-3 C5H10OOH2-3O2 C5H10OOH2-4 C5H10OOH2-4O2 C5H10OOH2-5O2 C5H10OOH3-1O2 C5H10OOH3-2O2 C5H11-1 C5H11-2 C5H11-3 C5H11O-1 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H11O2H-3 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H91-5 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH4-6O2 C6H101OOH5-3 C6H101OOH6-4 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H111O2H-5 C6H111O2H-6 C6H112-4 C6H112-5 C6H112-6 C6H112O2-1 C6H112O2-4 C6H112O2-5 C6H112O2-6 C6H112O2H-4 C6H112O2H-5 C6H112O2H-6 C6H113-1 C6H113O2-1 C6H113O2-2 C6H113O2H-1 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-3 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OH-2 C6H12OH-3 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4 C6H12OOH1-4O2 C6H12OOH2-3O2 C6H12OOH2-4 C6H12OOH2-4O2 C6H12OOH2-5O2 C6H12OOH3-1O2 C6H12OOH3-4O2 C6H12OOH3-5O2 C6H13-1 C6H13-2 C6H13-3 C6H13O-1 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C6H13O2H-3 C7H131-3 C7H131-4 C7H131-5 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-6 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-1 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH1-5O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O-2 C7H15O-3 C7H15O-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CC4H8O CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OCHO CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2 CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CH2OCHO HO2CHO HOC3H6O2 HOCH2O HOCH2O2 HOCH2O2H HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H7OH IC4H8 IC4H8O IC4H9 IC4H9O2 IC4H9O2H MVOX N2 NC3H7 NC3H7CHO NC3H7CO NC3H7COC2H4P NC3H7COC2H5 NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9CO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET14 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET21 NC5KET23 NC5KET24 NC5KET25 NC5KET31 NC5KET32 NC6D1KET46 NC6D1KET64 NC6H14 NC6KET13 NC6KET14 NC6KET24 NC6KET25 NC6KET31 NC6KET35 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C6H12OH-3 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CH2OCH2O2H O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC3H5CO SC4H8OH SC4H9 SC4H9O2 SC4H9O2H T TC3H6OHCHO TC4H9 TC4H9O2 TC4H9O2H VTHF formicanhydride heptan2one heptan3one heptan4one heptanal hex5en3one oxopropanal pent4en2one penta12diene u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.068e-05 5.803 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002737 4.327 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H4S C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6COC2H5-1 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OH-1O2 C4H8OH-2O2 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C4H8OOH2-3 C4H8OOH2-3O2 C4H8OOH2-4 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10CHO-2 C5H10CHO-3 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OH-2 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-1O2 C5H10OOH2-3O2 C5H10OOH2-4 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O-1 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H11O2H-3 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH5-3 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H111O2H-5 C6H111O2H-6 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-4 C6H112O2-5 C6H112O2-6 C6H112O2H-4 C6H113-1 C6H113O2-1 C6H113O2-2 C6H113O2H-1 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H12OOH2-5O2 C6H12OOH3-5O2 C6H13-1 C6H13-2 C6H13O-1 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-1 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O-2 C7H15O-3 C7H15O-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET23 NC5KET24 NC6H14 NC6KET13 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC4H8OH SC4H9 SC4H9O2 SC4H9O2H T TC4H9 TC4H9O2 VTHF heptan2one heptan3one heptan4one heptanal oxopropanal pent4en2one penta12diene u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001139 4.927 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 10 11 12 13 14 15 16 17 18 19 20 22 to resolve AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6COC2H5-1 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7O C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OH-1O2 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C4H8OOH2-3 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OH-2 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-1O2 C5H10OOH2-3O2 C5H10OOH2-4 C5H10OOH2-4O2 C5H10OOH3-2O2 C5H11-1 C5H11-2 C5H11O-1 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH5-3 C6H101OOH5-3O2 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H111O2H-5 C6H111O2H-6 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-4 C6H112O2-5 C6H112O2-6 C6H112O2H-4 C6H113-1 C6H113O2-1 C6H113O2-2 C6H113O2H-1 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H12OOH2-5O2 C6H12OOH3-5O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-1 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O-2 C7H15O-3 C7H15O-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H9 IC4H9O2 IO2C4H8OH MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET12 NC4KET13 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET23 NC5KET24 NC6H14 NC6KET13 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C6H12OH-3 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC4H8OH SC4H9 SC4H9O2 SC4H9O2H T TC4H9 TC4H9O2 TC4H9O2H VTHF heptan2one heptan3one heptan4one heptanal oxopropanal pent4en2one penta12diene u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002563 4.78 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 to resolve AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-1O2 C4H8OOH2-3 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O-1 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH5-3 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-4 C6H112O2-5 C6H112O2H-4 C6H113-1 C6H113O2-1 C6H113O2-2 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O-3 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET23 NC5KET24 NC6D1KET35 NC6H14 NC6KET13 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H T TC4H9 TC4H9O2 VTHF heptan2one heptan3one heptan4one heptanal oxopropanal pent4en2one penta12diene 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 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OH-1 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-4 C6H112O2-5 C6H113-1 C6H113O2-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET24 NC6H14 NC6KET13 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H T TC4H9 TC4H9O2 VTHF heptan2one heptan3one heptan4one heptanal pent4en2one penta12diene 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 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 to resolve AC3H5CHO AC3H5OOH C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHO C2H5COC2H4P C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OH-1 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112O2-1 C6H112O2-5 C6H113O2-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-3O2 C6H12OOH2-4O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C7H131-3 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO EDHF ETES1 H H2 H2O2 HCCO HCCOH HCO HO2 HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC5H11CHO NC5H12 NC5KET13 NC5KET24 NC6H14 NC7H16 NC7KET13 NC7KET14 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H TC4H9 TC4H9O2 VTHF heptan2one heptan3one heptan4one heptanal pent4en2one ############################################################################## .............................................................................. 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 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 AC3H5CHO C2H3 C2H5 C2H5CHO C2H5COC2H4P C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H3 C3H4-A C3H4-P C3H5-A C3H5-T C3H5O C3H6 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3O2 C3H8 C4H10 C4H6 C4H71-3 C4H71-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-3 C4H8OOH1-3O2 C4H8OOH2-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OOH1-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12OOH1-3O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-3 C7H14O1-3 C7H14O1-4 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH2CHO CH3 CH3CHCO CH3COCH2 CH3COCH2O2 CH3O CH3O2 CH3O2H HOC3H6O2 IC3H7 IC3H7O2 IC4H10 IC4H8 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC4KET13 NC5H12 NC5KET13 NC5KET24 NC7H16 NC7KET13 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET42 NC7KET43 O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2C7H14OH-2 O2CHO PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC4H9 SC4H9O2 TC4H9O2 pent4en2one ############################################################################## .............................................................................. 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 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 to resolve C2H5COCH2 C2H5O2 C4H7OOH1-4 C5H11-1 C5H11O2-1 C5H11O2-2 C5H9OOH1-4 C6H13-1 C6H13O2-1 C7H14OOH1-2O2 C7H14OOH1-3O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH3COCH2 IC3H7O2 NC3H7COCH2 NC3H7O2 NC7KET13 NC7KET24 NC7KET31 NC7KET35 NC7KET42 O2C6H12OH-1 PC4H9 PC4H9O2 SC4H9 SC4H9O2 ############################################################################## .............................................................................. 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 68 69 70 to resolve C7H15-3 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [184] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 41.37 cm/s with roaming T = 300 K P = 101325.0 Pa **** 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 gas: temperature 300 K pressure 101325 Pa density 1.23691 kg/m^3 mean mol. weight 30.4494 amu 1 kg 1 kmol ----------- ------------ enthalpy -1.3672e+05 -4.163e+06 J internal energy -2.1864e+05 -6.657e+06 J entropy 6727.5 2.048e+05 J/K Gibbs function -2.155e+06 -6.562e+07 J heat capacity c_p 1057.9 3.221e+04 J/K heat capacity c_v 784.86 2.39e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ O2 0.205377 0.215828 -26.2445 N2 0.772218 0.710442 -23.2916 NC7H16 0.0224048 0.0737305 -130.798 [ +665 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 5.268 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001026 5.453 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 9.133e-06 6.916 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 6.935e-05 5.136 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H4S C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6COC2H5-1 C3H6COCH3-1 C3H6COCH3-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H6CHO1-43 C4H6CHO1-44 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7O C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OH-1O2 C4H8OH-2O2 C4H8OOH1-2 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1 C4H8OOH2-1O2 C4H8OOH2-3 C4H8OOH2-3O2 C4H8OOH2-4 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10CHO-1 C5H10CHO-2 C5H10CHO-3 C5H10CHO-4 C5H10CHO-5 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OH-2 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-1O2 C5H10OOH2-3 C5H10OOH2-3O2 C5H10OOH2-4 C5H10OOH2-4O2 C5H10OOH3-1O2 C5H10OOH3-2O2 C5H11-1 C5H11-2 C5H11-3 C5H11O-1 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H11O2H-3 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH4-6O2 C6H101OOH5-3 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H111O2H-5 C6H111O2H-6 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-4 C6H112O2-5 C6H112O2-6 C6H112O2H-4 C6H112O2H-5 C6H113-1 C6H113O2-1 C6H113O2-2 C6H113O2H-1 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-3 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OH-2 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-3O2 C6H12OOH2-4O2 C6H12OOH2-5O2 C6H12OOH3-5O2 C6H13-1 C6H13-2 C6H13-3 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C6H13O2H-3 C7H131-3 C7H131-4 C7H131-5 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-6 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-1 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH1-5O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O-2 C7H15O-3 C7H15O-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CC4H8O CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OCHO CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2 CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CH2OCHO HO2CHO HOC3H6O2 HOCH2O2 HOCH2O2H HOCHO IC3H5OH IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H7OH IC4H8 IC4H8O IC4H9 IC4H9O2 IC4H9O2H MVOX N2 NC3H7 NC3H7CHO NC3H7CO NC3H7COC2H4P NC3H7COC2H5 NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET14 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET21 NC5KET23 NC5KET24 NC5KET25 NC5KET31 NC5KET32 NC6D1KET46 NC6D1KET64 NC6H14 NC6KET13 NC6KET14 NC6KET24 NC6KET25 NC6KET35 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C6H12OH-3 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CH2OCH2O2H O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC3H5CO SC4H8OH SC4H9 SC4H9O2 SC4H9O2H T TC4H9 TC4H9O2 TC4H9O2H VTHF formicanhydride heptan2one heptan3one heptan4one heptanal hex5en3one oxopropanal pent4en2one penta12diene u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.068e-05 5.838 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.52e-05 6.692 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.33e-05 5.42 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5CO C2H5COC2H3 C2H5COC2H4P C2H5COC2H4S C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6COC2H5-1 C3H6COCH3-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H6CHO1-43 C4H6CHO1-44 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7O C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OH-1O2 C4H8OH-2O2 C4H8OOH1-2 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1 C4H8OOH2-1O2 C4H8OOH2-3 C4H8OOH2-3O2 C4H8OOH2-4 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10CHO-1 C5H10CHO-2 C5H10CHO-3 C5H10CHO-4 C5H10CHO-5 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OH-2 C5H10OOH1-2 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4 C5H10OOH1-4O2 C5H10OOH2-1O2 C5H10OOH2-3 C5H10OOH2-3O2 C5H10OOH2-4 C5H10OOH2-4O2 C5H10OOH2-5O2 C5H10OOH3-1O2 C5H10OOH3-2O2 C5H11-1 C5H11-2 C5H11-3 C5H11O-1 C5H11O-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H11O2H-3 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H91-5 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH4-6O2 C6H101OOH5-3 C6H101OOH6-4 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H111O2H-5 C6H111O2H-6 C6H112-4 C6H112-5 C6H112-6 C6H112O2-1 C6H112O2-4 C6H112O2-5 C6H112O2-6 C6H112O2H-4 C6H112O2H-5 C6H112O2H-6 C6H113-1 C6H113O2-1 C6H113O2-2 C6H113O2H-1 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-3 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OH-2 C6H12OH-3 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4 C6H12OOH1-4O2 C6H12OOH2-3O2 C6H12OOH2-4 C6H12OOH2-4O2 C6H12OOH2-5O2 C6H12OOH3-1O2 C6H12OOH3-2O2 C6H12OOH3-4O2 C6H12OOH3-5O2 C6H13-1 C6H13-2 C6H13-3 C6H13O-1 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C6H13O2H-3 C7H131-3 C7H131-4 C7H131-5 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-6 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-1 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH1-5O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O-2 C7H15O-3 C7H15O-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CC4H8O CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OCHO CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2 CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CH2OCHO HO2CHO HOC3H6O2 HOCH2O HOCH2O2 HOCH2O2H HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O IC3H7O2 IC3H7O2H IC4H10 IC4H7OH IC4H8 IC4H8O IC4H9 IC4H9O2 IC4H9O2H IC4KETII MVOX N2 NC3H7 NC3H7CHO NC3H7CO NC3H7COC2H4P NC3H7COC2H5 NC3H7COCH2 NC3H7COCH3 NC3H7O NC3H7O2 NC3H7O2H NC4H9CHO NC4H9CO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET14 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET21 NC5KET23 NC5KET24 NC5KET25 NC5KET31 NC5KET32 NC6D1KET35 NC6D1KET46 NC6D1KET64 NC6H14 NC6KET12 NC6KET13 NC6KET14 NC6KET24 NC6KET25 NC6KET31 NC6KET35 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C6H12OH-3 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CH2OCH2O2H O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC3H5CO SC4H8OH SC4H9 SC4H9O2 SC4H9O2H T TC3H6OHCHO TC4H9 TC4H9O2 TC4H9O2H VTHF formicanhydride heptan2one heptan3one heptan4one heptanal oxopropanal pent4en2one penta12diene u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.119e-06 6.011 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001825 4.74 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H4S C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6COC2H5-1 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OH-1O2 C4H8OH-2O2 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C4H8OOH2-3 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10CHO-2 C5H10CHO-3 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OH-2 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-1O2 C5H10OOH2-3O2 C5H10OOH2-4 C5H10OOH2-4O2 C5H10OOH3-2O2 C5H11-1 C5H11-2 C5H11O-1 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH5-3 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H111O2H-5 C6H111O2H-6 C6H112-4 C6H112O2-1 C6H112O2-4 C6H112O2-5 C6H112O2-6 C6H112O2H-4 C6H113-1 C6H113O2-1 C6H113O2-2 C6H113O2H-1 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H12OOH2-5O2 C6H12OOH3-5O2 C6H13-1 C6H13-2 C6H13O-1 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-1 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O-2 C7H15O-3 C7H15O-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H9O2 IO2C4H8OH MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET23 NC5KET24 NC6H14 NC6KET13 NC6KET14 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC4H8OH SC4H9 SC4H9O2 SC4H9O2H T TC4H9 TC4H9O2 VTHF heptan2one heptan3one heptan4one heptanal oxopropanal pent4en2one penta12diene u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001139 4.793 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 22 23 to resolve AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6COC2H5-1 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C4H8OOH2-3 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OH-2 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-1O2 C5H10OOH2-3O2 C5H10OOH2-4 C5H10OOH2-4O2 C5H10OOH3-2O2 C5H11-1 C5H11-2 C5H11O-1 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH4-6O2 C6H101OOH5-3 C6H101OOH5-3O2 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H111O2H-5 C6H111O2H-6 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-4 C6H112O2-5 C6H112O2-6 C6H112O2H-4 C6H113-1 C6H113O2-1 C6H113O2-2 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H12OOH2-5O2 C6H12OOH3-5O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-1 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O-2 C7H15O-3 C7H15O-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H9O2 IO2C4H8OH MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET12 NC4KET13 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET23 NC5KET24 NC6D1KET46 NC6H14 NC6KET13 NC6KET14 NC6KET24 NC6KET35 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C6H12OH-3 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H8OH SC4H9 SC4H9O2 SC4H9O2H T TC4H9 TC4H9O2 TC4H9O2H VTHF heptan2one heptan3one heptan4one heptanal oxopropanal pent4en2one penta12diene u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002563 5.079 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 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 to resolve AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-4 C6H112O2-5 C6H112O2H-4 C6H113-1 C6H113O2-1 C6H113O2-2 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET23 NC5KET24 NC6D1KET35 NC6H14 NC6KET13 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H T TC4H9 TC4H9O2 VTHF heptan2one heptan3one heptan4one heptanal oxopropanal pent4en2one penta12diene 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 40 to resolve AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OH-1 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-5 C6H113O2-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OH-3 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET24 NC6H14 NC6KET13 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H T TC4H9 TC4H9O2 VTHF heptan2one heptan3one heptan4one heptanal pent4en2one penta12diene 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 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 AC3H5CHO AC3H5OOH C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHO C2H5COC2H4P C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET13 C3KET21 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-3 C4H8O1-4 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OH-1 C5H10OOH1-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112O2-1 C6H113O2-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-3O2 C6H12OOH2-4O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO EDHF ETES1 H H2 H2O2 HCCO HCCOH HCO HO2 HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC5H11CHO NC5H12 NC5KET13 NC5KET24 NC6H14 NC7H16 NC7KET13 NC7KET14 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET42 NC7KET43 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H TC4H9 TC4H9O2 VTHF heptan2one heptan3one heptan4one heptanal pent4en2one ############################################################################## .............................................................................. 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 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 to resolve AC3H5CHO C2H5 C2H5CHO C2H5COC2H4P C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H3 C3H4-A C3H4-P C3H5-A C3H5-T C3H5O C3H6 C3H6OOH1-2O2 C3H8 C4H10 C4H6 C4H71-3 C4H71-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-3 C4H8OOH1-3O2 C4H8OOH2-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10OOH1-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111O2-4 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12OOH1-3O2 C6H13-1 C6H13O2-1 C6H13O2-2 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14O1-3 C7H14O1-4 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O3-4 C7H14O3-5 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH2CHO CH3CHCO CH3COCH2 CH3COCH2O2 CH3O CH3O2 CH3O2H HOC3H6O2 IC3H7 IC3H7O2 IC4H10 IC4H8 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC4KET13 NC5KET24 NC7H16 NC7KET13 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET42 NC7KET43 O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2C7H14OH-2 O2CHO PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC4H9 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 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 to resolve C2H5COCH2 C2H5O2 C4H7OOH1-4 C5H11-1 C5H11O2-1 C5H11O2-2 C5H9OOH1-4 C6H13O2-1 C7H14OOH1-3O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH3COCH2 IC3H7O2 NC3H7O2 NC7KET13 NC7KET24 NC7KET35 NC7KET42 O2C6H12OH-1 PC4H9 PC4H9O2 SC4H9O2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [185] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 39.62 cm/s with roaming T = 300 K P = 101325.0 Pa **** 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 gas: temperature 300 K pressure 101325 Pa density 1.2422 kg/m^3 mean mol. weight 30.5794 amu 1 kg 1 kmol ----------- ------------ enthalpy -1.4735e+05 -4.506e+06 J internal energy -2.2892e+05 -7e+06 J entropy 6714.5 2.053e+05 J/K Gibbs function -2.1617e+06 -6.61e+07 J heat capacity c_p 1061.6 3.246e+04 J/K heat capacity c_v 789.73 2.415e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ O2 0.204994 0.21451 -26.2464 N2 0.770779 0.706103 -23.2935 NC7H16 0.0242266 0.079387 -130.72 [ +665 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.695e-05 4.833 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001216 5.521 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.216e-06 7.009 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.48e-05 5.473 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H4S C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6COC2H5-1 C3H6COCH3-1 C3H6COCH3-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H6CHO1-44 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7O C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OH-1O2 C4H8OH-2O2 C4H8OOH1-2 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C4H8OOH2-3 C4H8OOH2-3O2 C4H8OOH2-4 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10CHO-1 C5H10CHO-2 C5H10CHO-3 C5H10CHO-4 C5H10CHO-5 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OH-2 C5H10OOH1-2 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4 C5H10OOH1-4O2 C5H10OOH2-1O2 C5H10OOH2-3 C5H10OOH2-3O2 C5H10OOH2-4 C5H10OOH2-4O2 C5H10OOH2-5O2 C5H10OOH3-1O2 C5H10OOH3-2O2 C5H11-1 C5H11-2 C5H11O-1 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H11O2H-3 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH4-6O2 C6H101OOH5-3 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H111O2H-5 C6H111O2H-6 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-4 C6H112O2-5 C6H112O2-6 C6H112O2H-4 C6H112O2H-5 C6H113-1 C6H113O2-1 C6H113O2-2 C6H113O2H-1 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-3 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OH-2 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4 C6H12OOH1-4O2 C6H12OOH2-3O2 C6H12OOH2-4O2 C6H12OOH2-5O2 C6H12OOH3-1O2 C6H12OOH3-5O2 C6H13-1 C6H13-2 C6H13-3 C6H13O-1 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C6H13O2H-3 C7H131-3 C7H131-4 C7H131-5 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-6 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-1 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH1-5O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O-2 C7H15O-3 C7H15O-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CC4H8O CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OCHO CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2 CH3OCH2O2 CH3OCH2O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CH2OCHO HO2CHO HOC3H6O2 HOCH2O2 HOCH2O2H HOCHO IC3H5OH IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H7OH IC4H8 IC4H8O IC4H9O2 IC4H9O2H MVOX N2 NC3H7 NC3H7CHO NC3H7CO NC3H7COC2H4P NC3H7COC2H5 NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET14 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET21 NC5KET23 NC5KET24 NC5KET25 NC5KET31 NC5KET32 NC6D1KET35 NC6D1KET46 NC6D1KET64 NC6H14 NC6KET12 NC6KET13 NC6KET14 NC6KET24 NC6KET25 NC6KET31 NC6KET35 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C6H12OH-3 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CH2OCH2O2H O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC3H5CO SC4H8OH SC4H9 SC4H9O2 SC4H9O2H T TC4H9 TC4H9O2 TC4H9O2H VTHF formicanhydride heptan2one heptan3one heptan4one heptanal hex5en3one oxopropanal pent4en2one penta12diene u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.068e-05 5.982 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001825 5.414 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.443e-05 6.386 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 6.165e-05 5.942 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5CO C2H5COC2H3 C2H5COC2H4P C2H5COC2H4S C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6COC2H5-1 C3H6COCH3-1 C3H6COCH3-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H6CHO1-44 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7O C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OH-1O2 C4H8OH-2O2 C4H8OOH1-2 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1 C4H8OOH2-1O2 C4H8OOH2-3 C4H8OOH2-3O2 C4H8OOH2-4 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10CHO-1 C5H10CHO-2 C5H10CHO-3 C5H10CHO-4 C5H10CHO-5 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OH-2 C5H10OOH1-2 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4 C5H10OOH1-4O2 C5H10OOH2-1O2 C5H10OOH2-3 C5H10OOH2-3O2 C5H10OOH2-4 C5H10OOH2-4O2 C5H10OOH2-5O2 C5H10OOH3-1O2 C5H10OOH3-2O2 C5H11-1 C5H11-2 C5H11-3 C5H11O-1 C5H11O-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H11O2H-3 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H91-5 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH4-6O2 C6H101OOH5-3 C6H101OOH6-4 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H111O2H-5 C6H111O2H-6 C6H112-4 C6H112-5 C6H112-6 C6H112O2-1 C6H112O2-4 C6H112O2-5 C6H112O2-6 C6H112O2H-4 C6H112O2H-5 C6H112O2H-6 C6H113-1 C6H113O2-1 C6H113O2-2 C6H113O2H-1 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-3 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OH-2 C6H12OOH1-2 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4 C6H12OOH1-4O2 C6H12OOH1-5O2 C6H12OOH2-1O2 C6H12OOH2-3O2 C6H12OOH2-4 C6H12OOH2-4O2 C6H12OOH2-5O2 C6H12OOH3-1O2 C6H12OOH3-2O2 C6H12OOH3-4O2 C6H12OOH3-5O2 C6H13-1 C6H13-2 C6H13-3 C6H13O-1 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C6H13O2H-3 C7H131-3 C7H131-4 C7H131-5 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-6 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-1 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH1-5O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O-2 C7H15O-3 C7H15O-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OCHO CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CHOOCOCH3 CH3CO CH3CO2 CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2 CH3OCH2O2 CH3OCH2O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CH2OCHO HO2CHO HOC3H6O2 HOCH2O HOCH2O2 HOCH2O2H HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O IC3H7O2 IC3H7O2H IC4H10 IC4H7 IC4H7OH IC4H8 IC4H9O2 IC4H9O2H IC4KETII MVOX N2 NC3H7 NC3H7CHO NC3H7CO NC3H7COC2H4P NC3H7COC2H5 NC3H7COCH2 NC3H7COCH3 NC3H7O NC3H7O2 NC3H7O2H NC4H9CHO NC4H9CO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET14 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET21 NC5KET23 NC5KET24 NC5KET25 NC5KET31 NC5KET32 NC6D1KET35 NC6D1KET46 NC6D1KET64 NC6H14 NC6KET12 NC6KET13 NC6KET14 NC6KET23 NC6KET24 NC6KET25 NC6KET31 NC6KET35 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C6H12OH-3 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CH2OCH2O2H O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC3H5CO SC4H8OH SC4H9 SC4H9O2 SC4H9O2H T TC4H9 TC4H9O2 TC4H9O2H VTHF formicanhydride heptan2one heptan3one heptan4one heptanal oxopropanal pent4en2one penta12diene 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 [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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6COC2H5-1 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OH-1O2 C4H8OH-2O2 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C4H8OOH2-3 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10CHO-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OH-2 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-1O2 C5H10OOH2-3O2 C5H10OOH2-4 C5H10OOH2-4O2 C5H10OOH3-2O2 C5H11-1 C5H11-2 C5H11O-1 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H11O2H-3 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH5-3 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H111O2H-5 C6H111O2H-6 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-5 C6H112O2-6 C6H112O2H-4 C6H113O2-1 C6H113O2H-1 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H12OOH2-5O2 C6H13-1 C6H13-2 C6H13O-1 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-1 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH1-5O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O-2 C7H15O-3 C7H15O-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CH2OCHO HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H9O2 IC4H9O2H IO2C4H8OH MVOX N2 NC3H7 NC3H7CHO NC3H7COC2H4P NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET14 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET23 NC5KET24 NC5KET31 NC5KET32 NC6D1KET46 NC6H14 NC6KET13 NC6KET14 NC6KET24 NC6KET35 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC4H8OH SC4H9 SC4H9O2 SC4H9O2H T TC4H9O2 TC4H9O2H VTHF heptan2one heptan3one heptan4one heptanal oxopropanal pent4en2one penta12diene u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001709 4.552 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.00146 3.648 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-3 C3H6COC2H5-1 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O-1 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH5-3 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-4 C6H112O2-5 C6H112O2H-4 C6H113-1 C6H113O2-1 C6H113O2-2 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H12OOH2-5O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O-2 C7H15O-3 C7H15O-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET12 NC4KET13 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET23 NC5KET24 NC6D1KET46 NC6H14 NC6KET13 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H T TC4H9 TC4H9O2 VTHF heptan2one heptan3one heptan4one heptanal oxopropanal pent4en2one penta12diene u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002563 4.562 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.004379 3.613 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OOH1-2O2 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-4 C6H112O2-5 C6H112O2H-4 C6H113O2-1 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OH-3 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET24 NC6H14 NC6KET13 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H T TC4H9 TC4H9O2 VTHF heptan2one heptan3one heptan4one heptanal oxopropanal pent4en2one penta12diene u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002563 4.366 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 44 to resolve AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H4P C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OH-1 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112O2-1 C6H112O2-5 C6H113O2-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-3O2 C6H12OOH2-4O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C7H131-3 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC5H11CHO NC5H12 NC5KET13 NC5KET24 NC6H14 NC6KET13 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H T TC4H9 TC4H9O2 VTHF heptan2one heptan3one heptan4one heptanal pent4en2one penta12diene 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 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 AC3H5CHO C2H C2H2 C2H3 C2H3CHO C2H3CO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHO C2H5COC2H4P C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET13 C4H10 C4H6 C4H612 C4H6CHO1-14 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-3 C4H8O1-4 C4H8OOH1-3O2 C4H8OOH2-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OH-1 C5H10OOH1-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12OOH1-3O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OH CH4 CHCHCHO EDHF H H2 H2O2 HCCO HCCOH HCO HO2 HOC3H6O2 HOCHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC5H12 NC5KET13 NC5KET24 NC6H14 NC7H16 NC7KET13 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET42 NC7KET43 O O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2C7H14OH-2 O2CHO OH PC2H4OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9 SC4H9O2 heptan2one heptan3one pent4en2one ############################################################################## .............................................................................. 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 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 76 77 to resolve AC3H5CHO C2H5 C2H5COCH2 C2H5O2 C2H5OH C3H3 C3H4-A C3H4-P C3H5-A C3H5O C3H6 C3H8 C4H6 C4H71-3 C4H71-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-3 C4H8OOH1-3O2 C5H10-1 C5H10-2 C5H10OOH1-3O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111O2-4 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12OOH1-3O2 C6H13-1 C6H13O2-1 C6H13O2-2 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H14-1 C7H14O1-3 C7H14O1-4 C7H14O2-4 C7H14O2-5 C7H14O3-5 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH2CHO CH3COCH2 CH3COCH2O2 CH3O CH3O2 CH3O2H HOC3H6O2 IC3H7 IC3H7O2 IC4H10 IC4H8 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC5H12 NC7H16 NC7KET13 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET42 NC7KET43 O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2C7H14OH-2 PC2H4OH PC4H9 PC4H9O2 SC4H9 SC4H9O2 ############################################################################## .............................................................................. 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 45 46 47 49 50 51 52 53 54 55 56 57 58 59 60 61 to resolve C2H5O2 C5H11O2-1 C6H13O2-1 C7H14OOH2-4O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH3COCH2 NC3H7O2 PC4H9 PC4H9O2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [191] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 33.95 cm/s with roaming T = 300 K P = 101325.0 Pa **** 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 gas: temperature 300 K pressure 101325 Pa density 1.2527 kg/m^3 mean mol. weight 30.8379 amu 1 kg 1 kmol ----------- ------------ enthalpy -1.6824e+05 -5.188e+06 J internal energy -2.4912e+05 -7.682e+06 J entropy 6688.7 2.063e+05 J/K Gibbs function -2.1749e+06 -6.707e+07 J heat capacity c_p 1068.9 3.296e+04 J/K heat capacity c_v 799.28 2.465e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ O2 0.204233 0.211921 -26.2501 N2 0.767917 0.697583 -23.2972 NC7H16 0.02785 0.0904951 -130.58 [ +665 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 4.558 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.001297 4.275 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.002919 3.795 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.01478 4.677 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.1683 4.048 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6COC2H5-1 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-2 C4H8CHO-3 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10CHO-1 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OOH1-2O2 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11O-1 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112O2-1 C6H113O2-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H13-1 C6H13O2-1 C6H13O2-2 C6H13O2H-1 C6H13O2H-2 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CC4H8O CH CH2 CH2(S) CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H8O IC4H9O2 IC4H9O2H MVOX N2 NC3H7 NC3H7CHO NC3H7COC2H5 NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET23 NC5KET24 NC6D1KET35 NC6D1KET53 NC6D1KET64 NC6H14 NC6KET13 NC6KET14 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H T TC4H9O2 TC4H9O2H VTHF heptan2one heptan3one heptan4one heptanal oxopropanal pent4en2one penta12diene u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.797e-05 6.092 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002162 4.785 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.003695 4.473 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.02806 2.599 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 to resolve AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-3 C3H6COC2H5-1 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OOH1-2O2 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112O2-1 C6H113O2-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OOH1-2O2 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H13-1 C6H13O2-1 C6H13O2-2 C6H13O2H-1 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H8O IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET23 NC5KET24 NC6H14 NC6KET13 NC6KET14 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9O2 SC4H9O2H T TC4H9O2 VTHF heptan2one heptan3one heptan4one heptanal oxopropanal pent4en2one penta12diene u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.063e-05 5.534 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.001297 4.164 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0003649 4.865 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002309 5.626 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0008768 5.391 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.00111 3.889 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.005618 3.019 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 6 7 8 9 10 11 12 13 14 15 16 17 18 to resolve AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-3 C3H6COC2H5-1 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H10OOH1-2O2 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112O2-1 C6H113O2-1 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OOH1-2O2 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H13-1 C6H13O2-1 C6H13O2-2 C6H13O2H-1 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET12 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET14 NC5KET23 NC5KET24 NC6D1KET35 NC6H14 NC6KET13 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H T TC4H9O2 VTHF heptan2one heptan3one heptan4one heptanal oxopropanal pent4en2one penta12diene u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002563 5.031 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.004379 5.138 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 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 to resolve AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OOH1-2O2 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-3O2 C4H8OOH2-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OOH1-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2H-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H112-4 C6H112O2-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O2-4 C6H12O2-5 C6H12OOH1-3O2 C6H13-1 C6H13O2-1 C6H13O2-2 C7H131-3 C7H131-7 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH1-2O2 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET24 NC6H14 NC6KET13 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2C7H14OH-2 O2CHO OH PC2H4OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H T VTHF heptan2one heptan3one heptan4one heptanal oxopropanal pent4en2one penta12diene u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0003844 5.07 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 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 to resolve AC3H5CHO C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H4P C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 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 C4H10 C4H6 C4H612 C4H6CHO1-14 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OOH1-3O2 C5H11-1 C5H11O2-1 C5H11O2-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111O2-4 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12OOH1-3O2 C6H13O2-1 C6H13O2-2 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC5H11CHO NC5H12 NC5KET13 NC5KET24 NC6H14 NC7H16 NC7KET13 NC7KET14 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2C7H14OH-2 O2CHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 T VTHF heptan2one heptan3one pent4en2one penta12diene 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 55 62 to resolve AC3H5CHO C2H C2H2 C2H3 C2H3CHO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHO C2H5COC2H4P C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H8 C3KET13 C4H10 C4H6 C4H612 C4H6CHO1-14 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8OOH1-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10OOH1-3O2 C5H11-1 C5H11O2-1 C5H11O2-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H13O2-1 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH1-2O2 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-3O2 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH2 CH2(S) CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OH CH4 CHCHCHO H H2 H2O2 HCCO HCCOH HCO HO2 HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC4KET13 NC5H12 NC6H14 NC7H16 NC7KET13 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET42 NC7KET43 O O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2CHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9O2 penta12diene ############################################################################## .............................................................................. 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 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 to resolve AC3H5CHO C2H4 C2H5 C2H5COCH2 C2H5O2 C2H5OH C2H6 C3H3 C3H4-A C3H4-P C3H5-A C3H6 C3H6O1-2 C3H8 C4H6 C4H71-3 C4H71-4 C4H7OOH1-4 C4H8-1 C4H8-2 C5H10-1 C5H10-2 C5H11O2-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-5 C5H9OOH1-4 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H12-1 C6H12-2 C6H12-3 C6H13O2-1 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-3 C7H14O1-4 C7H14O2-4 C7H14O2-5 C7H14O3-5 C7H14OOH1-2O2 C7H14OOH1-3O2 C7H14OOH2-3O2 C7H14OOH2-4O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5O2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH2CO CH3CHCO CH3COCH2 CH3COCH2O2 CH3O CH3O2 CH3O2H HCCO HCO IC3H7 IC4H8 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC5H12 NC7H16 NC7KET13 NC7KET24 NC7KET25 NC7KET31 NC7KET35 NC7KET36 NC7KET42 O2C2H4OH PC4H9 PC4H9O2 SC4H9O2 ############################################################################## .............................................................................. 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 44 45 46 47 51 52 to resolve C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 NC3H7O2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [161] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 16.19 cm/s with roaming T = 300 K P = 101325.0 Pa **** 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 gas: temperature 300 K pressure 101325 Pa density 1.27862 kg/m^3 mean mol. weight 31.4759 amu 1 kg 1 kmol ----------- ------------ enthalpy -2.1831e+05 -6.871e+06 J internal energy -2.9755e+05 -9.366e+06 J entropy 6626.5 2.086e+05 J/K Gibbs function -2.2062e+06 -6.944e+07 J heat capacity c_p 1086.3 3.419e+04 J/K heat capacity c_v 822.18 2.588e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ O2 0.202355 0.205716 -26.2593 N2 0.760854 0.677157 -23.3064 NC7H16 0.0367918 0.117127 -130.302 [ +665 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 4.391 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0005767 4.446 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.002189 5.307 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.003284 4.452 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.01108 4.087 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.1263 3.134 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 7 to resolve AC3H5CHO AC3H5OOH C2H C2H2 C2H3 C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H4S C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6COC2H5-1 C3H6COCH3-1 C3H6COCH3-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10CHO-1 C5H10CHO-2 C5H10CHO-3 C5H10CHO-4 C5H10CHO-5 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OOH1-2O2 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-1O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O-1 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H11O2H-3 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH4-6O2 C6H101OOH5-3O2 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H112-4 C6H112O2-1 C6H112O2-5 C6H112O2H-4 C6H113O2-1 C6H113O2H-2 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OOH1-2O2 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-3O2 C6H12OOH2-4O2 C6H12OOH2-5O2 C6H13-1 C6H13O-1 C6H13O2-1 C6H13O2-2 C6H13O2H-1 C6H13O2H-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH1-5O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O-2 C7H15O-3 C7H15O-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CC4H8O CH2 CH2(S) CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CH2OCHO HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H7 IC4H7OH IC4H8 IC4H8O IC4H9O2 IC4H9O2H IC4KETII MVOX N2 NC3H7 NC3H7CHO NC3H7COC2H4P NC3H7COC2H5 NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET14 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET21 NC5KET23 NC5KET24 NC5KET25 NC5KET31 NC5KET32 NC6D1KET35 NC6D1KET36 NC6D1KET46 NC6D1KET53 NC6D1KET64 NC6H14 NC6KET12 NC6KET13 NC6KET14 NC6KET23 NC6KET24 NC6KET25 NC6KET35 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H T TC4H9O2 TC4H9O2H VTHF heptan2one heptan3one heptan4one heptanal oxopropanal pent4en2one penta12diene u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002563 4.681 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.006568 4.147 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.07482 1.5 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 AC3H5CHO AC3H5OOH C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-3 C3H6COC2H5-1 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3O2 C4H8OOH2-3O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OOH1-2O2 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-4O2 C5H11-1 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111O2-4 C6H111O2-6 C6H113O2-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OOH1-2O2 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H13-1 C6H13O2-1 C6H13O2-2 C6H13O2H-1 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH2 CH2(S) CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H8O IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET14 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET23 NC5KET24 NC6D1KET35 NC6D1KET46 NC6D1KET64 NC6H14 NC6KET12 NC6KET13 NC6KET14 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9O2 SC4H9O2H T VTHF heptan2one heptan3one heptan4one heptanal oxopropanal pent4en2one penta12diene u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0003844 4.404 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.006568 3.129 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.03741 4.269 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.6392 1.287 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 3 4 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 to resolve AC3H5CHO AC3H5OOH C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6COC2H5-1 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OOH1-2O2 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112O2-1 C6H113O2-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OOH1-2O2 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H13-1 C6H13O2-1 C6H13O2-2 C6H13O2H-1 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH2 CH2(S) CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H8O MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET14 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET23 NC5KET24 NC6D1KET35 NC6D1KET46 NC6D1KET64 NC6H14 NC6KET12 NC6KET13 NC6KET14 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9O2 SC4H9O2H T VTHF heptan2one heptan3one heptan4one heptanal oxopropanal pent4en2one penta12diene u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0003844 3.79 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.009853 3.77 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 11 13 14 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 40 41 42 43 44 45 to resolve AC3H5CHO AC3H5OOH C2H C2H2 C2H3 C2H3CHO C2H3CO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-3 C3H6COC2H5-1 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3O2 C4H8OOH2-3O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OOH1-2O2 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-4O2 C5H11-1 C5H11O2-1 C5H11O2-2 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H113O2-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OOH1-2O2 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H13-1 C6H13O2-1 C6H13O2-2 C6H13O2H-1 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH2 CH2(S) CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET24 NC6H14 NC6KET13 NC6KET14 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9O2 SC4H9O2H T VTHF heptan2one heptan3one heptan4one heptanal oxopropanal pent4en2one penta12diene u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0003844 3.371 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.01478 3.172 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 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 AC3H5CHO AC3H5OOH C2H2 C2H3 C2H3CHO C2H3CO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H3 C3H4-A C3H4-P C3H5-A C3H5O C3H5OH C3H6 C3H6CHO-3 C3H6O1-2 C3H6O1-3 C3H6OOH1-2O2 C3H6OOH1-3O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3O2 C4H8OOH2-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OOH1-2O2 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H11-1 C5H11O2-1 C5H11O2-2 C5H11O2H-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111O2-4 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12OOH1-2O2 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H13O2-1 C6H13O2H-1 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH2 CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET12 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET14 NC5KET24 NC6H14 NC6KET13 NC6KET14 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OH PC2H4OH PC4H9 PC4H9O2 PC4H9O2H SC3H5CHO SC4H9O2 SC4H9O2H T VTHF heptan2one heptan3one heptan4one heptanal oxopropanal pent4en2one penta12diene 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 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 to resolve C2H3 C2H3CHO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5COC2H4P C2H5COCH2 C2H5O2 C2H5OH C2H6 C3H3 C3H4-A C3H4-P C3H5-A C3H6 C3H6O1-2 C3H6O1-3 C3H8 C3KET13 C4H10 C4H6 C4H612 C4H71-3 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8OOH1-3O2 C5H10-1 C5H10-2 C5H10OOH1-3O2 C5H11O2-1 C5H11O2-2 C5H81-3 C5H81-4 C5H91-3 C5H9OOH1-4 C6H101-3 C6H101-4 C6H101-5 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12OOH1-3O2 C6H13O2-1 C7H132-4 C7H133-1 C7H133-5 C7H14-1 C7H14OH-2 C7H14OOH1-2O2 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH2 CH2CHO CH2CO CH3 CH3CHCO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3O CH3O2 CH4 H HCCO HCO HO2 HOC3H6O2 IC3H5CHO IC3H7 IC3H7O2 IC4H10 IC4H7 IC4H8 NC3H7 NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC4KET13 NC5H12 NC5KET13 NC5KET24 NC6KET13 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2C7H14OH-2 OH PC2H4OH PC4H9O2 SC3H5CHO SC4H9O2 heptan2one oxopropanal penta12diene ############################################################################## .............................................................................. 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 52 53 54 55 56 101 102 103 104 105 106 107 108 109 110 111 to resolve C2H5 C3H5-A C4H71-3 C6H101-3 C6H101-4 C6H101-5 C6H12-1 C7H132-4 C7H133-5 CH3COCH2 NC5H12 ############################################################################## .............................................................................. 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 64 65 to resolve CH3COCH2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [185] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 4.78 cm/s with roaming T = 600 K P = 101325.0 Pa **** 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 gas: temperature 600 K pressure 101325 Pa density 0.599696 kg/m^3 mean mol. weight 29.5257 amu 1 kg 1 kmol ----------- ------------ enthalpy 2.6308e+05 7.768e+06 J internal energy 94121 2.779e+06 J entropy 7561.7 2.233e+05 J/K Gibbs function -4.274e+06 -1.262e+08 J heat capacity c_p 1114.5 3.291e+04 J/K heat capacity c_v 832.92 2.459e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ O2 0.208097 0.225528 -26.9416 N2 0.782444 0.742371 -23.9703 NC7H16 0.00945895 0.0321017 -98.712 [ +665 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 4.718 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0007298 4.49 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.001386 4.432 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.02367 1.91 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 AC3H5CHO AC3H5OOH C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H4S C2H5COC2H5 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 C3H6COC2H5-1 C3H6COCH3-1 C3H6COCH3-3 C3H6O1-2 C3H6O1-3 C3H6OOH1-2O2 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 C4H8COCH3-1 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10CHO-2 C5H10CHO-3 C5H10CHO-5 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OOH1-2O2 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11O2-1 C5H11O2-2 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H113O2-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OOH1-2O2 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H13O2-1 C6H13O2H-1 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH2 CH2CH2CHO CH2CHO CH2CO CH2O CH3 CH3CHCO CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCH2O2H HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET14 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET23 NC5KET24 NC6D1KET35 NC6D1KET46 NC6H14 NC6KET13 NC6KET14 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC4H9O2 SC4H9O2H T VTHF heptan2one heptan3one heptan4one heptanal oxopropanal pent4en2one penta12diene u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001139 5.275 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.041e-05 6.24 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0003464 4.622 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.005918 3.14 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 AC3H5CHO AC3H5OOH C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H4S C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 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 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10CHO-2 C5H10CHO-3 C5H10CHO-5 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112O2-1 C6H113O2-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H13-1 C6H13O2-1 C6H13O2-2 C6H13O2H-1 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH1-5O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH2 CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COC2H4P NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET14 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET23 NC5KET24 NC6D1KET35 NC6H14 NC6KET12 NC6KET13 NC6KET14 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H T VTHF heptan2one heptan3one heptan4one heptanal oxopropanal pent4en2one penta12diene u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001139 5.312 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.002919 3.366 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 AC3H5CHO AC3H5OOH C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3O2 C4H8OOH2-3O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OOH1-3O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2H-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-4 C6H112-4 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O2-4 C6H12O2-5 C6H12OOH1-3O2 C6H13-1 C6H13O2-1 C7H131-3 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET24 NC6H14 NC6KET13 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 T VTHF heptan2one heptan3one heptan4one heptanal oxopropanal pent4en2one penta12diene point 1 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 AC3H5CHO AC3H5OOH C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H8 C3KET12 C3KET13 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OOH1-3O2 C5H11-1 C5H11O2-1 C5H11O2-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-4 C6H112-4 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O2-5 C6H12OOH1-3O2 C6H13O2-1 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH1-2O2 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC4KET13 NC5H11CHO NC5H12 NC5KET13 NC6H14 NC7H16 NC7KET13 NC7KET14 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2C7H14OH-2 O2CHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 T VTHF heptan2one heptan3one oxopropanal pent4en2one penta12diene 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 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 38 39 to resolve AC3H5CHO C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H8 C3KET13 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H11-1 C5H11O2-1 C5H11O2-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H13O2-1 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH1-2O2 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-3O2 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC4KET13 NC5H11CHO NC5H12 NC6H14 NC7H16 NC7KET13 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C6H12OH-1 O2C7H14OH-2 O2CHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9O2 T VTHF pent4en2one penta12diene 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 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 AC3H5CHO C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHO C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H8 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H11O2-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH1-3O2 C7H14OOH2-3O2 C7H14OOH2-4O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5O2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH2 CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OH CH4 CHCHCHO CO EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC5H12 NC6H14 NC7H16 NC7KET13 NC7KET24 NC7KET25 NC7KET31 NC7KET35 NC7KET36 NC7KET42 O O2 O2C2H4OH O2CHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO T 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 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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 AC3H5CHO C2H2 C2H3 C2H3CHO C2H4 C2H5 C2H5COCH2 C2H5O2 C2H5OH C2H6 C3H3 C3H4-A C3H4-P C3H5-A C3H6 C3H8 C4H10 C4H6 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C5H10-1 C5H10-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H12-1 C6H12-2 C6H12-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14OOH1-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH2 CH2CHO CH2CO CH3 CH3CHCO CH3CHO CH3COCH2O2 CH3O2 CH3OH CH4 HCCO HCO HO2 HOCHO IC3H7 IC4H10 IC4H8 NC3H7 NC3H7O2 NC5H12 NC7H16 NC7KET24 NC7KET35 NC7KET42 O2CHO PC4H9O2 SC2H4OH SC3H5CHO ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [158] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 44.44 cm/s with roaming T = 600 K P = 101325.0 Pa **** 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 gas: temperature 600 K pressure 101325 Pa density 0.607797 kg/m^3 mean mol. weight 29.9245 amu 1 kg 1 kmol ----------- ------------ enthalpy 2.3564e+05 7.052e+06 J internal energy 68936 2.063e+06 J entropy 7535.8 2.255e+05 J/K Gibbs function -4.2858e+06 -1.283e+08 J heat capacity c_p 1147.3 3.433e+04 J/K heat capacity c_v 869.45 2.602e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ O2 0.206922 0.221266 -26.9472 N2 0.778029 0.728342 -23.976 NC7H16 0.0150489 0.0503922 -98.2477 [ +665 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.602e-05 5.847 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.14e-05 6.331 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002923 4.746 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.004994 2.414 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H4S C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6COC2H5-1 C3H6COCH3-1 C3H6COCH3-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10CHO-1 C5H10CHO-2 C5H10CHO-3 C5H10CHO-4 C5H10CHO-5 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH4-6O2 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2H-4 C6H113-1 C6H113O2-1 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C6H13O2H-1 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH1-5O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CC4H8O CH CH2 CH2(S) CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CH2OCHO HO2CHO HOC3H6O2 HOCH2O2H HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H8O IC4H8OOH-IO2 IC4H9O2 IC4H9O2H IC4KETII IO2C4H8OH MVOX N2 NC3H7 NC3H7CHO NC3H7COC2H4P NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET14 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET21 NC5KET23 NC5KET24 NC5KET31 NC5KET32 NC6D1KET35 NC6D1KET46 NC6D1KET64 NC6H14 NC6KET12 NC6KET13 NC6KET14 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC4H8OH SC4H9 SC4H9O2 SC4H9O2H T TC3H6OHCHO TC4H9 TC4H9O2 TC4H9O2H VTHF heptan2one heptan3one heptan4one heptanal hex5en3one oxopropanal pent4en2one penta12diene prop2yn1ol propadienol u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.266e-05 5.901 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002162 4.791 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.005542 1.653 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OH-2 C5H10OOH1-2O2 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11-3 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112-5 C6H112-6 C6H112O2-1 C6H112O2-4 C6H112O2-5 C6H112O2H-4 C6H113-1 C6H113O2-1 C6H113O2-2 C6H113O2H-2 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H13-1 C6H13-2 C6H13-3 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-1 C7H14OH-2 C7H14OH-3 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CC4H8O CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H8O IC4H9 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET14 NC5KET23 NC5KET24 NC6D1KET35 NC6D1KET46 NC6H14 NC6KET13 NC6KET14 NC6KET24 NC6KET25 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC4H8OH SC4H9 SC4H9O2 SC4H9O2H T TC3H6CHO TC3H6OHCHO TC4H9 TC4H9O2 VTHF heptan2one heptan3one heptan4one heptanal hex5en3one oxopropanal pent4en2one penta12diene prop2yn1ol propadienol u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.848e-05 5.722 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 15 to resolve AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OH-2 C5H10OOH1-2O2 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-1O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11-3 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH4-6O2 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112-5 C6H112-6 C6H112O2-1 C6H112O2-4 C6H112O2-5 C6H112O2H-4 C6H113-1 C6H113O2-1 C6H113O2-2 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OH-2 C6H12OH-3 C6H12OOH1-2O2 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-3O2 C6H12OOH2-4O2 C6H12OOH2-5O2 C6H13-1 C6H13-2 C6H13-3 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-1 C7H14OH-2 C7H14OH-3 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH1-5O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CC4H8O CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H8O IC4H9 IC4H9O2 IO2C4H8OH MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET14 NC5KET23 NC5KET24 NC6D1KET35 NC6D1KET36 NC6D1KET46 NC6H14 NC6KET13 NC6KET14 NC6KET24 NC6KET25 NC6KET35 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C6H12OH-3 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H8OH SC4H9 SC4H9O2 SC4H9O2H T TC3H6CHO TC3H6OHCHO TC4H9 TC4H9O2 TC4H9O2H VTHF heptan2one heptan3one heptan4one heptanal hex5en3one oxopropanal pent4en2one penta12diene u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002563 4.986 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 7 8 9 10 11 12 13 14 15 16 17 18 20 21 to resolve AC3H5CHO AC3H5OOH C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-5 C6H112O2H-4 C6H113-1 C6H113O2-1 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C6H13O2-3 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET23 NC5KET24 NC6D1KET35 NC6H14 NC6KET13 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H T TC4H9 TC4H9O2 VTHF heptan2one heptan3one heptan4one heptanal oxopropanal pent4en2one penta12diene u ############################################################################## .............................................................................. 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 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 to resolve AC3H5CHO AC3H5OOH C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-5 C6H113-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-3O2 C6H12OOH2-4O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET24 NC6H14 NC6KET13 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H T TC4H9 TC4H9O2 VTHF heptan2one heptan3one heptan4one heptanal pent4en2one penta12diene 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 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 AC3H5CHO AC3H5OOH C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OH-1 C5H10OOH1-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O2-4 C6H12O2-5 C6H12OOH1-3O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC5H11CHO NC5H12 NC5KET13 NC5KET24 NC6H14 NC7H16 NC7KET13 NC7KET14 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 T TC4H9 VTHF heptan2one heptan3one pent4en2one penta12diene u ############################################################################## .............................................................................. 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 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 to resolve AC3H5CHO C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHO C2H5COC2H4P C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OOH1-2O2 C3H6OOH1-3O2 C3H8 C3KET13 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-3 C4H8O1-4 C4H8OOH1-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OOH1-3O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-4 C6H112-4 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12OOH1-3O2 C6H13-1 C6H13O2-1 C6H13O2-2 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO EDHF ETES1 H H2 H2O2 HCCO HCCOH HCO HO2 HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC4KET13 NC5H12 NC5KET13 NC5KET24 NC6H14 NC7H16 NC7KET13 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET42 NC7KET43 O O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2C7H14OH-2 O2CHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 VTHF pent4en2one ############################################################################## .............................................................................. 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 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 63 64 65 66 67 68 69 to resolve AC3H5CHO C2H2 C2H3 C2H5 C2H5COCH2 C2H5O2 C2H5OH C2H6 C3H3 C3H4-A C3H4-P C3H5-A C3H5-T C3H6 C3H8 C4H10 C4H6 C4H71-3 C4H71-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-3 C4H8OOH1-3O2 C5H10-1 C5H10-2 C5H10OOH1-3O2 C5H11-1 C5H11O2-1 C5H11O2-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-4 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H13-1 C6H13O2-1 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14O2-4 C7H14O3-5 C7H14OOH1-2O2 C7H14OOH1-3O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH2 CH2CHO CH3 CH3CHCO CH3COCH2 CH3COCH2O2 CH3O CH3O2 CH3O2H CH3OH HCCO HCO IC3H7 IC3H7O2 IC4H10 IC4H8 NC3H7 NC3H7COCH2 NC3H7O2 NC5H12 NC7H16 NC7KET13 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET35 NC7KET36 NC7KET42 O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2C7H14OH-2 O2CHO PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC4H9 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 45 46 47 48 49 50 51 52 53 54 to resolve C7H15-2 C7H15-3 C7H15-4 NC3H7O2 PC4H9O2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [170] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 108.65 cm/s with roaming T = 600 K P = 101325.0 Pa **** 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 gas: temperature 600 K pressure 101325 Pa density 0.613147 kg/m^3 mean mol. weight 30.1879 amu 1 kg 1 kmol ----------- ------------ enthalpy 2.1792e+05 6.579e+06 J internal energy 52669 1.59e+06 J entropy 7518.7 2.27e+05 J/K Gibbs function -4.2933e+06 -1.296e+08 J heat capacity c_p 1168.5 3.527e+04 J/K heat capacity c_v 893.05 2.696e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ O2 0.206147 0.218513 -26.951 N2 0.775112 0.719281 -23.9797 NC7H16 0.0187406 0.0622065 -98.0283 [ +665 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 6.364 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.027e-05 6.122 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0005196 4.292 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.008877 1.482 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H4S C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6COC2H5-1 C3H6COCH3-1 C3H6COCH3-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10CHO-1 C5H10CHO-2 C5H10CHO-3 C5H10CHO-4 C5H10CHO-5 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-1O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH4-6O2 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-5 C6H112O2H-4 C6H113-1 C6H113O2-1 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C6H13O2H-1 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH1-5O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CH2OCHO HO2CHO HOC3H6O2 HOCH2O2H HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H8O IC4H8OOH-IO2 IC4H9O2 IC4H9O2H IC4KETII IO2C4H8OH MVOX N2 NC3H7 NC3H7CHO NC3H7COC2H4P NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET14 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET21 NC5KET23 NC5KET24 NC5KET31 NC5KET32 NC6D1KET35 NC6D1KET46 NC6D1KET64 NC6H14 NC6KET12 NC6KET13 NC6KET14 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC4H8OH SC4H9 SC4H9O2 SC4H9O2H T TC3H6OHCHO TC4H9 TC4H9O2 TC4H9O2H VTHF heptan2one heptan3one heptan4one heptanal hex5en3one oxopropanal pent4en2one penta12diene prop2yn1ol propadienol u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 9.492e-06 6.091 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001622 5.006 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.004157 2.807 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OH-2 C5H10OOH1-2O2 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11-3 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112-5 C6H112-6 C6H112O2-1 C6H112O2-4 C6H112O2-5 C6H112O2H-4 C6H113-1 C6H113O2-1 C6H113O2-2 C6H113O2H-2 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H12OOH2-5O2 C6H13-1 C6H13-2 C6H13-3 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OH-3 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CC4H8O CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H8O IC4H9 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET14 NC5KET23 NC5KET24 NC6D1KET35 NC6D1KET46 NC6H14 NC6KET13 NC6KET14 NC6KET24 NC6KET25 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC4H8OH SC4H9 SC4H9O2 SC4H9O2H T TC3H6CHO TC3H6OHCHO TC4H9 TC4H9O2 VTHF heptan2one heptan3one heptan4one heptanal hex5en3one oxopropanal pent4en2one penta12diene prop2yn1ol propadienol u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.848e-05 5.911 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OH-2 C5H10OOH1-2O2 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-1O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11-3 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H91-5 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH4-6O2 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112-5 C6H112-6 C6H112O2-1 C6H112O2-4 C6H112O2-5 C6H112O2-6 C6H112O2H-4 C6H113-1 C6H113O2-1 C6H113O2-2 C6H113O2H-2 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-3O2 C6H12OOH2-4O2 C6H12OOH2-5O2 C6H12OOH3-5O2 C6H13-1 C6H13-2 C6H13-3 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-1 C7H14OH-2 C7H14OH-3 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH1-5O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CC4H8O CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H8O IC4H9 IC4H9O2 IO2C4H8OH MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET14 NC5KET23 NC5KET24 NC6D1KET35 NC6D1KET46 NC6H14 NC6KET13 NC6KET14 NC6KET24 NC6KET25 NC6KET35 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C6H12OH-3 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H8OH SC4H9 SC4H9O2 SC4H9O2H T TC3H6CHO TC3H6OHCHO TC4H9 TC4H9O2 TC4H9O2H VTHF heptan2one heptan3one heptan4one heptanal hex5en3one oxopropanal pent4en2one penta12diene prop2yn1ol propadienol u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001709 5.074 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 8 9 10 11 12 13 14 15 16 17 20 to resolve AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11-3 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-5 C6H112O2H-4 C6H113-1 C6H113O2-1 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H13-1 C6H13-2 C6H13-3 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET12 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET14 NC5KET23 NC5KET24 NC6D1KET35 NC6H14 NC6KET13 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C6H12OH-3 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H8OH SC4H9 SC4H9O2 SC4H9O2H T TC4H9 TC4H9O2 VTHF heptan2one heptan3one heptan4one heptanal oxopropanal pent4en2one penta12diene u ############################################################################## .............................................................................. 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 10 11 12 13 14 15 16 17 18 19 20 21 22 23 to resolve AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H91-5 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-5 C6H113-1 C6H113O2-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-1 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET24 NC6H14 NC6KET13 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H T TC4H9 TC4H9O2 VTHF heptan2one heptan3one heptan4one heptanal pent4en2one penta12diene 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 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 to resolve AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OH-1 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112-5 C6H112O2-5 C6H113-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-3O2 C6H12OOH2-4O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OH-3 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC5H11CHO NC5H12 NC5KET13 NC5KET24 NC6H14 NC6KET13 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9 SC4H9O2 T TC4H9 TC4H9O2 VTHF heptan2one heptan3one heptan4one heptanal pent4en2one penta12diene 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 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 AC3H5CHO AC3H5OOH C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHO C2H5COC2H4P C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3O2 C3H8 C3KET13 C3KET21 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OH-1 C5H10OOH1-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12OOH1-3O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C7H131-3 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO EDHF ETES1 H H2 H2O2 HCCO HCCOH HCO HO2 HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC5H11CHO NC5H12 NC5KET13 NC5KET24 NC6H14 NC7H16 NC7KET13 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET42 NC7KET43 O O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 TC4H9 VTHF pent4en2one penta12diene ############################################################################## .............................................................................. 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 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 63 64 65 to resolve AC3H5CHO C2H C2H2 C2H3 C2H3CHO C2H4 C2H5 C2H5COC2H4P C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H6 C3H6O1-2 C3H6O1-3 C3H8 C4H10 C4H6 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-3 C4H8OOH1-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10OOH1-3O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111O2-4 C6H112-4 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12OOH1-3O2 C6H13-1 C6H13O2-1 C6H13O2-2 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-3 C7H14O1-4 C7H14O2-4 C7H14O2-5 C7H14O3-5 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-2 C7H15O2H-3 CH2 CH2CHO CH3 CH3CHCO CH3CHO CH3COCH2 CH3COCH2O2 CH3O CH3O2 CH3O2H CH3OH CH4 HCCO HCCOH HCO HOC3H6O2 HOCHO IC3H5OH IC3H7 IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC4KET13 NC5H12 NC6H14 NC7H16 NC7KET13 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET42 NC7KET43 O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2C7H14OH-2 O2CHO PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC4H9 SC4H9O2 pent4en2one ############################################################################## .............................................................................. 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 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 61 62 74 75 76 to resolve C2H5COCH2 C2H5O2 C4H71-3 C4H7OOH1-4 C5H11-1 C5H11O2-1 C5H11O2-2 C5H9OOH1-4 C6H13O2-1 C7H14OOH1-3O2 C7H14OOH2-4O2 C7H14OOH3-5O2 C7H14OOH4-2O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH3COCH2 IC3H7 IC3H7O2 NC3H7O2 NC7KET24 NC7KET35 NC7KET42 PC4H9 PC4H9O2 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: 133.32 cm/s with roaming T = 600 K P = 101325.0 Pa **** 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 gas: temperature 600 K pressure 101325 Pa density 0.615807 kg/m^3 mean mol. weight 30.3189 amu 1 kg 1 kmol ----------- ------------ enthalpy 2.0923e+05 6.344e+06 J internal energy 44686 1.355e+06 J entropy 7510.2 2.277e+05 J/K Gibbs function -4.2969e+06 -1.303e+08 J heat capacity c_p 1178.9 3.574e+04 J/K heat capacity c_v 904.63 2.743e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ O2 0.205761 0.217162 -26.9529 N2 0.773663 0.714834 -23.9816 NC7H16 0.0205761 0.0680042 -97.9349 [ +665 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 6.396 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.027e-05 6.205 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0005196 4.388 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.005918 2.448 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H4S C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6COC2H5-1 C3H6COCH3-1 C3H6COCH3-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10CHO-1 C5H10CHO-2 C5H10CHO-3 C5H10CHO-4 C5H10CHO-5 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-1O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H11O2H-3 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH4-6O2 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-5 C6H112O2H-4 C6H113-1 C6H113O2-1 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH1-5O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CC4H8O CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CH2OCHO HO2CHO HOC3H6O2 HOCH2O2 HOCH2O2H HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H8O IC4H8OOH-IO2 IC4H9O2 IC4H9O2H IC4KETII IO2C4H8OH MVOX N2 NC3H7 NC3H7CHO NC3H7COC2H4P NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET14 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET21 NC5KET23 NC5KET24 NC5KET31 NC5KET32 NC6D1KET35 NC6D1KET46 NC6D1KET64 NC6H14 NC6KET12 NC6KET13 NC6KET14 NC6KET24 NC6KET25 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC4H8OH SC4H9 SC4H9O2 SC4H9O2H T TC3H6OHCHO TC4H9 TC4H9O2 TC4H9O2H VTHF heptan2one heptan3one heptan4one heptanal hex5en3one oxopropanal pent4en2one penta12diene prop2yn1ol propadienol u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 6.328e-06 6.452 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001081 5.151 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.002771 3.292 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OH-2 C5H10OOH1-2O2 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11-3 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112-5 C6H112-6 C6H112O2-1 C6H112O2-4 C6H112O2-5 C6H112O2H-4 C6H113-1 C6H113O2-1 C6H113O2-2 C6H113O2H-2 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H12OOH2-5O2 C6H13-1 C6H13-2 C6H13-3 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OH-3 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CC4H8O CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H8O IC4H9 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET14 NC5KET23 NC5KET24 NC6D1KET35 NC6D1KET46 NC6H14 NC6KET13 NC6KET14 NC6KET24 NC6KET25 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC4H8OH SC4H9 SC4H9O2 SC4H9O2H T TC3H6CHO TC3H6OHCHO TC4H9 TC4H9O2 VTHF heptan2one heptan3one heptan4one heptanal hex5en3one oxopropanal pent4en2one penta12diene prop2yn1ol propadienol u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.898e-05 6.237 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OH-2 C5H10OOH1-2O2 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-1O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11-3 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H91-5 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH4-6O2 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112-5 C6H112-6 C6H112O2-1 C6H112O2-4 C6H112O2-5 C6H112O2-6 C6H112O2H-4 C6H113-1 C6H113O2-1 C6H113O2-2 C6H113O2H-2 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-3O2 C6H12OOH2-4O2 C6H12OOH2-5O2 C6H12OOH3-5O2 C6H13-1 C6H13-2 C6H13-3 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-1 C7H14OH-2 C7H14OH-3 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH1-5O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CC4H8O CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H8O IC4H9 IC4H9O2 IO2C4H8OH MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET14 NC5KET23 NC5KET24 NC6D1KET35 NC6D1KET46 NC6H14 NC6KET13 NC6KET14 NC6KET24 NC6KET25 NC6KET35 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C6H12OH-3 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H8OH SC4H9 SC4H9O2 SC4H9O2H T TC3H6CHO TC3H6OHCHO TC4H9 TC4H9O2 TC4H9O2H VTHF heptan2one heptan3one heptan4one heptanal hex5en3one oxopropanal pent4en2one penta12diene prop2yn1ol propadienol u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001709 4.469 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 8 9 10 11 12 13 14 15 16 17 to resolve AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11-3 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-5 C6H112O2H-4 C6H113-1 C6H113O2-1 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H13-1 C6H13-2 C6H13-3 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET12 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET14 NC5KET23 NC5KET24 NC6H14 NC6KET13 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C6H12OH-3 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H T TC4H9 TC4H9O2 VTHF heptan2one heptan3one heptan4one heptanal oxopropanal pent4en2one penta12diene prop2yn1ol propadienol u ############################################################################## .............................................................................. 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 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 to resolve AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H91-5 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-5 C6H113-1 C6H113O2-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-1 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET24 NC6H14 NC6KET13 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H T TC4H9 TC4H9O2 VTHF heptan2one heptan3one heptan4one heptanal pent4en2one penta12diene 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 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 to resolve AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OH-1 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112-5 C6H112O2-5 C6H113-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-3O2 C6H12OOH2-4O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OH-3 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC5H11CHO NC5H12 NC5KET13 NC5KET24 NC6H14 NC6KET13 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9 SC4H9O2 T TC4H9 TC4H9O2 VTHF heptan2one heptan3one heptan4one heptanal pent4en2one penta12diene 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 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 to resolve AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHO C2H5COC2H4P C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3O2 C3H8 C3KET13 C3KET21 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OH-1 C5H10OOH1-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12OOH1-3O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO EDHF ETES1 H H2 H2O2 HCCO HCCOH HCO HO2 HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC5H11CHO NC5H12 NC5KET13 NC5KET24 NC6H14 NC7H16 NC7KET13 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET42 NC7KET43 O O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2C7H14OH-2 O2CHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 TC4H9 VTHF pent4en2one penta12diene ############################################################################## .............................................................................. 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 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 63 64 65 to resolve AC3H5CHO C2H C2H2 C2H3 C2H3CHO C2H4 C2H5 C2H5COC2H4P C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H6 C3H6O1-2 C3H6O1-3 C3H8 C4H10 C4H6 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-3 C4H8OOH1-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10OOH1-3O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111O2-4 C6H112-4 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12OOH1-3O2 C6H13-1 C6H13O2-1 C6H13O2-2 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-3 C7H14O1-4 C7H14O2-4 C7H14O2-5 C7H14O3-5 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-2 C7H15O2H-3 CH2 CH2CHO CH2CO CH3 CH3CHCO CH3CHO CH3CO CH3COCH2 CH3COCH2O2 CH3O CH3O2 CH3O2H CH3OH CH4 HCCO HCCOH HCO HOC3H6O2 HOCHO IC3H5OH IC3H7 IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC4KET13 NC5H12 NC6H14 NC7H16 NC7KET13 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET42 NC7KET43 O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2C7H14OH-2 O2CHO PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC4H9 SC4H9O2 pent4en2one ############################################################################## .............................................................................. 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 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 60 61 62 73 74 75 76 to resolve C2H5COCH2 C2H5O2 C4H71-3 C4H7OOH1-4 C5H11-1 C5H11O2-1 C5H11O2-2 C5H9OOH1-4 C6H13O2-1 C7H14OOH1-3O2 C7H14OOH2-4O2 C7H14OOH3-5O2 C7H14OOH4-2O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH3COCH2 IC3H7 IC3H7O2 NC3H7O2 NC7KET24 NC7KET35 NC7KET42 PC4H9 PC4H9O2 SC4H9O2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [181] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 137.21 cm/s with roaming T = 600 K P = 101325.0 Pa **** 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 gas: temperature 600 K pressure 101325 Pa density 0.618457 kg/m^3 mean mol. weight 30.4494 amu 1 kg 1 kmol ----------- ------------ enthalpy 2.0064e+05 6.109e+06 J internal energy 36801 1.121e+06 J entropy 7501.8 2.284e+05 J/K Gibbs function -4.3005e+06 -1.309e+08 J heat capacity c_p 1189.1 3.621e+04 J/K heat capacity c_v 916.07 2.789e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ O2 0.205377 0.215828 -26.9547 N2 0.772218 0.710442 -23.9835 NC7H16 0.0224048 0.0737305 -97.8497 [ +665 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 6.154 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 6.758e-06 6.571 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001732 4.66 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.001315 4.215 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H4S C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6COC2H5-1 C3H6COCH3-1 C3H6COCH3-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10CHO-1 C5H10CHO-2 C5H10CHO-3 C5H10CHO-4 C5H10CHO-5 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-1O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O-1 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H11O2H-3 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH4-6O2 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-5 C6H112O2H-4 C6H113-1 C6H113O2-1 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH1-5O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CC4H8O CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CH2OCHO HO2CHO HOC3H6O2 HOCH2O2 HOCH2O2H HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H8O IC4H8OOH-IO2 IC4H9O2 IC4H9O2H IC4KETII IO2C4H8OH MVOX N2 NC3H7 NC3H7CHO NC3H7COC2H4P NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET14 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET21 NC5KET23 NC5KET24 NC5KET31 NC5KET32 NC6D1KET35 NC6D1KET46 NC6D1KET64 NC6H14 NC6KET12 NC6KET13 NC6KET14 NC6KET24 NC6KET25 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C6H12OH-3 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC4H8OH SC4H9 SC4H9O2 SC4H9O2H T TC3H6OHCHO TC4H9 TC4H9O2 TC4H9O2H VTHF heptan2one heptan3one heptan4one heptanal hex5en3one oxopropanal pent4en2one penta12diene prop2yn1ol propadienol u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 6.328e-06 6.836 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001081 5.214 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.002771 3.673 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OH-2 C5H10OOH1-2O2 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11-3 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112-5 C6H112-6 C6H112O2-1 C6H112O2-4 C6H112O2-5 C6H112O2H-4 C6H113-1 C6H113O2-1 C6H113O2-2 C6H113O2H-2 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H12OOH2-5O2 C6H13-1 C6H13-2 C6H13-3 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OH-3 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CC4H8O CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H8O IC4H9 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET14 NC5KET24 NC6D1KET35 NC6D1KET46 NC6H14 NC6KET13 NC6KET14 NC6KET24 NC6KET25 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-2 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H8OH SC4H9 SC4H9O2 SC4H9O2H T TC3H6CHO TC3H6OHCHO TC4H9 TC4H9O2 TC4H9O2H VTHF heptan2one heptan3one heptan4one heptanal hex5en3one oxopropanal pent4en2one penta12diene prop2yn1ol propadienol u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.898e-05 6.099 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OH-2 C5H10OOH1-2O2 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-1O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11-3 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H91-5 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH3-5O2 C6H101OOH4-6O2 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112-5 C6H112-6 C6H112O2-1 C6H112O2-4 C6H112O2-5 C6H112O2-6 C6H112O2H-4 C6H113-1 C6H113O2-1 C6H113O2-2 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-3O2 C6H12OOH2-4O2 C6H12OOH2-5O2 C6H12OOH3-5O2 C6H13-1 C6H13-2 C6H13-3 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-1 C7H14OH-2 C7H14OH-3 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH1-5O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CC4H8O CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H8O IC4H9 IC4H9O2 IO2C4H8OH MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET14 NC5KET23 NC5KET24 NC6D1KET35 NC6D1KET46 NC6H14 NC6KET13 NC6KET14 NC6KET24 NC6KET25 NC6KET35 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C6H12OH-3 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H8OH SC4H9 SC4H9O2 SC4H9O2H T TC3H6CHO TC3H6OHCHO TC4H9 TC4H9O2 TC4H9O2H VTHF heptan2one heptan3one heptan4one heptanal hex5en3one oxopropanal pent4en2one penta12diene prop2yn1ol propadienol u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001709 4.478 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 8 9 10 11 12 13 14 15 16 17 20 to resolve AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11-3 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-5 C6H112O2H-4 C6H113-1 C6H113O2-1 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H13-1 C6H13-2 C6H13-3 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET12 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET14 NC5KET23 NC5KET24 NC6H14 NC6KET13 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H T TC4H9 TC4H9O2 VTHF heptan2one heptan3one heptan4one heptanal oxopropanal pent4en2one penta12diene prop2yn1ol propadienol 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 to resolve AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H91-5 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-5 C6H113-1 C6H113O2-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET24 NC6H14 NC6KET13 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H T TC4H9 TC4H9O2 VTHF heptan2one heptan3one heptan4one heptanal pent4en2one penta12diene 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OH-1 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112-5 C6H112O2-5 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-3O2 C6H12OOH2-4O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC5H11CHO NC5H12 NC5KET13 NC5KET24 NC6H14 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9 SC4H9O2 T TC4H9 TC4H9O2 VTHF heptan2one heptan3one heptanal pent4en2one penta12diene 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 50 51 to resolve AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHO C2H5COC2H4P C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3O2 C3H8 C3KET13 C3KET21 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OH-1 C5H10OOH1-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12OOH1-3O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO EDHF ETES1 H H2 H2O2 HCCO HCCOH HCO HO2 HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC4KET13 NC5H12 NC5KET13 NC5KET24 NC6H14 NC7H16 NC7KET13 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET42 NC7KET43 O O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2C7H14OH-2 O2CHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 VTHF pent4en2one penta12diene ############################################################################## .............................................................................. 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 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 63 64 65 to resolve AC3H5CHO C2H2 C2H3 C2H3CHO C2H4 C2H4O1-2 C2H5 C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H6 C3H6O1-2 C3H6O1-3 C3H8 C4H10 C4H6 C4H612 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-3 C4H8OOH1-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10OOH1-3O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111O2-4 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12OOH1-3O2 C6H13-1 C6H13O2-1 C6H13O2-2 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-3 C7H14O1-4 C7H14O2-4 C7H14O2-5 C7H14O3-5 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-2 C7H15O2H-3 CH2CHO CH2CO CH3 CH3CHCO CH3CHO CH3CO CH3COCH2 CH3COCH2O2 CH3O CH3O2 CH3O2H CH3OH CH4 HCCO HCO HOC3H6O2 HOCHO IC3H5OH IC3H7 IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC4KET13 NC5H12 NC6H14 NC7H16 NC7KET13 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET42 NC7KET43 O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2C7H14OH-2 O2CHO PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC4H9 SC4H9O2 pent4en2one ############################################################################## .............................................................................. 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 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 74 75 76 77 to resolve C2H5COCH2 C2H5O2 C4H71-3 C4H7OOH1-4 C5H11-1 C5H11O2-1 C5H11O2-2 C5H9OOH1-4 C6H13O2-1 C7H14OOH1-3O2 C7H14OOH2-4O2 C7H14OOH3-5O2 C7H14OOH4-2O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH3COCH2 IC3H7O2 NC3H7O2 NC7KET24 NC7KET35 NC7KET42 PC4H9 PC4H9O2 SC4H9O2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [179] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 134.64 cm/s with roaming T = 600 K P = 101325.0 Pa **** 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 gas: temperature 600 K pressure 101325 Pa density 0.621098 kg/m^3 mean mol. weight 30.5794 amu 1 kg 1 kmol ----------- ------------ enthalpy 1.9215e+05 5.876e+06 J internal energy 29013 8.872e+05 J entropy 7493.5 2.291e+05 J/K Gibbs function -4.3039e+06 -1.316e+08 J heat capacity c_p 1199.3 3.667e+04 J/K heat capacity c_v 927.37 2.836e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ O2 0.204994 0.21451 -26.9566 N2 0.770779 0.706103 -23.9853 NC7H16 0.0242266 0.079387 -97.7715 [ +665 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 6.321 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.352e-05 6.101 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0003464 5.565 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0008768 4.213 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H4S C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6COC2H5-1 C3H6COCH3-1 C3H6COCH3-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10CHO-1 C5H10CHO-2 C5H10CHO-3 C5H10CHO-4 C5H10CHO-5 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-1O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H10OOH3-2O2 C5H11-1 C5H11-2 C5H11O-1 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H11O2H-3 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH4-6O2 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-5 C6H112O2H-4 C6H113-1 C6H113O2-1 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH1-5O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CC4H8O CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CH2OCHO HO2CHO HOC3H6O2 HOCH2O2 HOCH2O2H HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H8O IC4H8OOH-IO2 IC4H9O2 IC4H9O2H IC4KETII IO2C4H8OH MVOX N2 NC3H7 NC3H7CHO NC3H7COC2H4P NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET14 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET21 NC5KET23 NC5KET24 NC5KET25 NC5KET31 NC5KET32 NC6D1KET35 NC6D1KET46 NC6D1KET64 NC6H14 NC6KET12 NC6KET13 NC6KET14 NC6KET24 NC6KET25 NC6KET35 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C6H12OH-3 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC4H8OH SC4H9 SC4H9O2 SC4H9O2H T TC3H6CHO TC3H6OHCHO TC4H9 TC4H9O2 TC4H9O2H VTHF formicanhydride heptan2one heptan3one heptan4one heptanal hex5en3one oxopropanal pent4en2one penta12diene prop2yn1ol propadienol u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.373e-06 7.141 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.055e-05 5.671 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.001039 5.184 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OH-2 C5H10OOH1-2O2 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11-3 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112-5 C6H112-6 C6H112O2-1 C6H112O2-4 C6H112O2-5 C6H112O2H-4 C6H113-1 C6H113O2-1 C6H113O2-2 C6H113O2H-2 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H12OOH2-5O2 C6H13-1 C6H13-2 C6H13-3 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-1 C7H14OH-2 C7H14OH-3 C7H14OOH1-2O2 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CC4H8O CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H8O IC4H9 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET14 NC5KET24 NC6D1KET35 NC6D1KET46 NC6H14 NC6KET13 NC6KET14 NC6KET24 NC6KET25 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-2 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H8OH SC4H9 SC4H9O2 SC4H9O2H T TC3H6CHO TC3H6OHCHO TC4H9 TC4H9O2 TC4H9O2H VTHF heptan2one heptan3one heptan4one heptanal hex5en3one oxopropanal pent4en2one penta12diene prop2yn1ol propadienol u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.898e-05 5.86 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OH-2 C5H10OOH1-2O2 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-1O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11-3 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH3-5O2 C6H101OOH4-6O2 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112-5 C6H112-6 C6H112O2-1 C6H112O2-4 C6H112O2-5 C6H112O2H-4 C6H113-1 C6H113O2-1 C6H113O2-2 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-3O2 C6H12OOH2-4O2 C6H12OOH2-5O2 C6H12OOH3-5O2 C6H13-1 C6H13-2 C6H13-3 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-1 C7H14OH-2 C7H14OH-3 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH1-5O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CC4H8O CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H8O IC4H9 IC4H9O2 IO2C4H8OH MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET14 NC5KET23 NC5KET24 NC6D1KET35 NC6D1KET46 NC6H14 NC6KET13 NC6KET14 NC6KET24 NC6KET25 NC6KET35 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C6H12OH-3 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H8OH SC4H9 SC4H9O2 SC4H9O2H T TC3H6CHO TC3H6OHCHO TC4H9 TC4H9O2 TC4H9O2H VTHF heptan2one heptan3one heptan4one heptanal hex5en3one oxopropanal pent4en2one penta12diene prop2yn1ol propadienol u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001709 4.464 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 8 9 10 11 12 13 14 15 16 17 20 to resolve AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H91-5 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-5 C6H112O2H-4 C6H113-1 C6H113O2-1 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C6H13O2-3 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET23 NC5KET24 NC6H14 NC6KET13 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H T TC4H9 TC4H9O2 VTHF heptan2one heptan3one heptan4one heptanal oxopropanal pent4en2one penta12diene prop2yn1ol propadienol u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002563 4.836 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 to resolve AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-5 C6H113-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-3O2 C6H12OOH2-4O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET24 NC6H14 NC6KET13 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H T TC4H9 TC4H9O2 VTHF heptan2one heptan3one heptan4one heptanal pent4en2one penta12diene 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 36 to resolve AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OH-1 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O2-4 C6H12O2-5 C6H12OOH1-3O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC5H11CHO NC5H12 NC5KET13 NC5KET24 NC6H14 NC7H16 NC7KET13 NC7KET14 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 T TC4H9 TC4H9O2 VTHF heptan2one heptan3one pent4en2one penta12diene 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 AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHO C2H5COC2H4P C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3O2 C3H8 C3KET13 C4H10 C4H6 C4H612 C4H6CHO1-14 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8OOH1-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OOH1-3O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-4 C6H112-4 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12OOH1-3O2 C6H13-1 C6H13O2-1 C6H13O2-2 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH2 CH3COCH2O2 CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO EDHF ETES1 H H2 H2O2 HCCO HCCOH HCO HO2 HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC4KET13 NC5H12 NC5KET13 NC5KET24 NC6H14 NC7H16 NC7KET13 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET42 NC7KET43 O O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2C7H14OH-2 O2CHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 pent4en2one penta12diene ############################################################################## .............................................................................. 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 25 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 63 64 65 66 67 to resolve AC3H5CHO C2H3 C2H4 C2H5 C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H6 C3H6O1-2 C3H6O1-3 C3H8 C4H10 C4H6 C4H612 C4H71-2 C4H71-3 C4H71-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-3 C4H8OOH1-3O2 C5H10-1 C5H10-2 C5H10OOH1-3O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H13-1 C6H13O2-1 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-3 C7H14O1-4 C7H14O2-4 C7H14O2-5 C7H14O3-5 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-2 C7H15O2H-3 CH2CHO CH3 CH3CHCO CH3CHO CH3COCH2 CH3COCH2O2 CH3O CH3O2 CH3O2H CH3OH HCCO HCO HOCHO IC3H7 IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC5H12 NC6H14 NC7H16 NC7KET13 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET42 O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2CHO PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC4H9 SC4H9O2 ############################################################################## .............................................................................. 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 38 39 40 41 42 43 44 45 46 47 48 49 50 51 to resolve C2H5O2 C5H11O2-1 C6H13O2-1 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 NC3H7O2 PC4H9 PC4H9O2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [173] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 124.30 cm/s with roaming T = 600 K P = 101325.0 Pa **** 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 gas: temperature 600 K pressure 101325 Pa density 0.626349 kg/m^3 mean mol. weight 30.8379 amu 1 kg 1 kmol ----------- ------------ enthalpy 1.7549e+05 5.412e+06 J internal energy 13718 4.23e+05 J entropy 7477 2.306e+05 J/K Gibbs function -4.3107e+06 -1.329e+08 J heat capacity c_p 1219.2 3.76e+04 J/K heat capacity c_v 949.56 2.928e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ O2 0.204233 0.211921 -26.9603 N2 0.767917 0.697583 -23.9891 NC7H16 0.02785 0.0904951 -97.6322 [ +665 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 6.283 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 6.758e-06 6.652 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001732 5.469 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0004384 4.396 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.002497 3.044 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H4S C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6COC2H5-1 C3H6COCH3-1 C3H6COCH3-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10CHO-1 C5H10CHO-2 C5H10CHO-3 C5H10CHO-4 C5H10CHO-5 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-1O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H10OOH3-2O2 C5H11-1 C5H11-2 C5H11O-1 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H11O2H-3 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH4-6O2 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-5 C6H112O2H-4 C6H113-1 C6H113O2-1 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H12OOH2-5O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH1-5O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CC4H8O CH CH2 CH2(S) CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CH2OCHO HO2CHO HOC3H6O2 HOCH2O2 HOCH2O2H HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H8O IC4H8OOH-IO2 IC4H9O2 IC4H9O2H IC4KETII IO2C4H8OH MVOX N2 NC3H7 NC3H7CHO NC3H7COC2H4P NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET14 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET21 NC5KET23 NC5KET24 NC5KET25 NC5KET31 NC5KET32 NC6D1KET35 NC6D1KET46 NC6D1KET64 NC6H14 NC6KET12 NC6KET13 NC6KET14 NC6KET24 NC6KET25 NC6KET35 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C6H12OH-3 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC4H8OH SC4H9 SC4H9O2 SC4H9O2H T TC3H6OHCHO TC4H9 TC4H9O2 TC4H9O2H VTHF formicanhydride heptan2one heptan3one heptan4one heptanal hex5en3one oxopropanal pent4en2one penta12diene prop2yn1ol propadienol u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.424e-05 6.159 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.703e-05 6.106 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0004618 5.024 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.01775 2.303 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OOH1-2O2 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11-3 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112-5 C6H112O2-1 C6H112O2-4 C6H112O2-5 C6H112O2H-4 C6H113-1 C6H113O2-1 C6H113O2-2 C6H113O2H-2 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H12OOH2-5O2 C6H13-1 C6H13-2 C6H13-3 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C6H13O2H-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-1 C7H14OH-2 C7H14OH-3 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CC4H8O CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H8O IC4H9 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET14 NC5KET24 NC6D1KET35 NC6D1KET36 NC6D1KET46 NC6H14 NC6KET13 NC6KET24 NC6KET25 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-2 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H8OH SC4H9 SC4H9O2 SC4H9O2H T TC3H6CHO TC3H6OHCHO TC4H9 TC4H9O2 VTHF heptan2one heptan3one heptan4one heptanal hex5en3one oxopropanal pent4en2one penta12diene prop2yn1ol propadienol u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 8.543e-05 5.095 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.003284 4.909 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OOH1-2O2 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112-5 C6H112O2-1 C6H113-1 C6H113O2-1 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OOH1-2O2 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C6H13O2H-1 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET12 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET14 NC5KET23 NC5KET24 NC6H14 NC6KET13 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H T TC4H9 TC4H9O2 VTHF heptan2one heptan3one heptan4one heptanal oxopropanal pent4en2one penta12diene 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 [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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-3O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H10OOH1-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112-5 C6H112O2-1 C6H113-1 C6H113O2-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OOH1-3O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET13 NC5KET24 NC6H14 NC6KET13 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9 SC4H9O2 T TC4H9 TC4H9O2 VTHF heptan2one heptan3one heptan4one heptanal pent4en2one penta12diene 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 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 to resolve AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OOH1-3O2 C5H10OOH2-4O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-4 C6H112-4 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O2-5 C6H12OOH1-3O2 C6H13-1 C6H13-2 C6H13O2-1 C6H13O2-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC5H11CHO NC5H12 NC5KET13 NC5KET24 NC6H14 NC7H16 NC7KET13 NC7KET14 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2C7H14OH-2 O2CHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 T VTHF heptan2one heptan3one pent4en2one penta12diene 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 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 40 41 42 to resolve AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H4P C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H8 C3KET13 C4H10 C4H6 C4H612 C4H6CHO1-14 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8OOH1-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OOH1-3O2 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H13-1 C6H13O2-1 C7H131-3 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-2 C7H15O2H-3 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC4KET13 NC5H12 NC5KET13 NC6H14 NC7H16 NC7KET13 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2CHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 T pent4en2one penta12diene 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 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 54 55 56 57 to resolve AC3H5CHO C2H C2H2 C2H3 C2H3CHO C2H4 C2H4O1-2 C2H5 C2H5CHO C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H8 C4H10 C4H6 C4H612 C4H6CHO1-14 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-3 C4H8OOH1-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H11-1 C5H11O2-1 C5H11O2-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H13O2-1 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-3 C7H14O1-4 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O3-5 C7H14OOH1-2O2 C7H14OOH1-3O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH2 CH3COCH2O2 CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OH CH4 H H2 H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5OH IC3H6CO IC3H7 IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC5H12 NC6H14 NC7H16 NC7KET13 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET35 NC7KET36 NC7KET42 O O2C2H4OH O2CHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9O2 penta12diene ############################################################################## .............................................................................. 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 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 to resolve AC3H5CHO C2H5 C2H5COCH2 C2H5O2 C2H5OH C3H3 C3H4-A C3H4-P C3H5-A C3H6 C3H8 C4H6 C4H71-3 C4H71-4 C4H7OOH1-4 C4H8-1 C4H8-2 C5H10-1 C5H10-2 C5H11O2-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-5 C5H9OOH1-4 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H12-1 C6H12-2 C6H12-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14OOH1-3O2 C7H14OOH2-4O2 C7H14OOH3-5O2 C7H14OOH4-2O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH2CHO CH3COCH2 CH3COCH2O2 IC4H8 NC3H7 NC3H7O2 NC5H12 NC7H16 NC7KET24 NC7KET35 NC7KET42 PC4H9 PC4H9O2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [180] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 83.47 cm/s with roaming T = 600 K P = 101325.0 Pa **** 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 gas: temperature 600 K pressure 101325 Pa density 0.639308 kg/m^3 mean mol. weight 31.4759 amu 1 kg 1 kmol ----------- ------------ enthalpy 1.3554e+05 4.266e+06 J internal energy -22952 -7.224e+05 J entropy 7436.9 2.341e+05 J/K Gibbs function -4.3266e+06 -1.362e+08 J heat capacity c_p 1266.9 3.988e+04 J/K heat capacity c_v 1002.8 3.156e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ O2 0.202355 0.205716 -26.9696 N2 0.760854 0.677157 -23.9983 NC7H16 0.0367918 0.117127 -97.3537 [ +665 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 4.426 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002162 5.061 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.14e-05 6.383 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 6.495e-05 4.701 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0004932 4.842 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.000117 5.326 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001111 5.476 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.001265 4.369 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001501 5.317 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.00114 4.02 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.008658 3.98 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 0.0005767 4.255 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 AC3H5CHO AC3H5OOH C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6COCH3-1 C3H6COCH3-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H6CHO1-44 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 C4H8COCH3-1 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OOH1-2O2 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112O2-1 C6H113O2-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OOH1-2O2 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H13-1 C6H13O2-1 C6H13O2-2 C6H13O2H-1 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CC4H8O CH CH2 CH2(S) CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCH2O2 HOCH2O2H HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H8O IC4H9O2 MVOX N2 NC3H7 NC3H7CHO NC3H7COC2H5 NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET23 NC5KET24 NC6H14 NC6KET13 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H T VTHF heptan2one heptan3one heptan4one heptanal oxopropanal pent4en2one penta12diene u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.848e-05 6.311 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0004865 4.353 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0003464 4.487 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.001973 3.791 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.02247 4.251 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 AC3H5CHO AC3H5OOH C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H4S C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6COC2H5-1 C3H6COCH3-1 C3H6COCH3-2 C3H6COCH3-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H6CHO1-44 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 C4H8COCH3-1 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10CHO-2 C5H10CHO-3 C5H10CHO-4 C5H10CHO-5 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112O2-1 C6H113O2-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H13-1 C6H13O2-1 C6H13O2-2 C6H13O2H-1 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCH2O2 HOCH2O2H HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H8O MVOX N2 NC3H7 NC3H7CHO NC3H7COC2H5 NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET14 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET23 NC5KET24 NC6D1KET46 NC6H14 NC6KET13 NC6KET14 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H T VTHF heptan2one heptan3one heptan4one heptanal oxopropanal pent4en2one penta12diene u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.695e-05 5.422 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.00146 4.263 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.01663 4.958 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 0 1 2 3 4 5 6 7 9 10 11 12 13 14 15 16 17 18 19 20 21 22 24 25 to resolve AC3H5CHO AC3H5OOH C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H4S C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6COC2H5-1 C3H6COCH3-1 C3H6COCH3-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 C4H8COCH3-1 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10CHO-1 C5H10CHO-2 C5H10CHO-3 C5H10CHO-4 C5H10CHO-5 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H112O2-1 C6H113O2-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H13-1 C6H13O2-1 C6H13O2-2 C6H13O2H-1 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCH2O2 HOCH2O2H HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COC2H4P NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET14 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET21 NC5KET23 NC5KET24 NC6D1KET46 NC6H14 NC6KET12 NC6KET13 NC6KET14 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC4H9O2 SC4H9O2H T VTHF heptan2one heptan3one heptan4one heptanal oxopropanal pent4en2one penta12diene u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001709 5.14 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.002919 3.3 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.002771 3.823 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.005261 3.431 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.02247 3.539 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 5 6 7 8 9 10 11 12 13 14 15 16 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 to resolve AC3H5CHO AC3H5OOH C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H4S C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6COC2H5-1 C3H6COCH3-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10CHO-1 C5H10CHO-2 C5H10CHO-3 C5H10CHO-4 C5H10CHO-5 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11O-1 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H112O2-1 C6H113O2-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-4O2 C6H13-1 C6H13O2-1 C6H13O2-2 C6H13O2H-1 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-1 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH1-5O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CH2OCHO HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COC2H4P NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET14 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET23 NC5KET24 NC6D1KET35 NC6D1KET46 NC6D1KET64 NC6H14 NC6KET12 NC6KET13 NC6KET14 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H T VTHF heptan2one heptan3one heptan4one heptanal oxopropanal pent4en2one penta12diene u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0003844 5.407 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.001946 4.233 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.009853 4.191 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 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 to resolve AC3H5CHO AC3H5OOH C2H C2H2 C2H3 C2H3CHO C2H3CO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 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 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH2-3O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11O2-1 C5H11O2-2 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OOH1-2O2 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H13-1 C6H13O2-1 C6H13O2-2 C6H13O2H-1 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH2 CH2(S) CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET24 NC6H14 NC6KET13 NC6KET14 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OH PC2H4OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9O2 SC4H9O2H T VTHF heptan2one heptan3one heptan4one heptanal oxopropanal pent4en2one penta12diene 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 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 82 83 84 85 to resolve AC3H5OOH C2H3 C2H3CHO C2H3CO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H3 C3H4-A C3H4-P C3H5-A C3H5O C3H5OH C3H6 C3H6CHO-3 C3H6O1-2 C3H6O1-3 C3H6OOH1-2O2 C3H6OOH1-3O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-3 C4H8O1-4 C4H8OOH1-2O2 C4H8OOH1-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OOH1-2O2 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H11-1 C5H11O2-1 C5H11O2-2 C5H11O2H-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111O2-4 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12OOH1-2O2 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H13-1 C6H13O2-1 C6H13O2H-1 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH2 CH2CH2CHO CH2CHO CH2CO CH3 CH3CHCO CH3CHO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH4 EDHF ETES1 H HCCO HCO HO2 HOC3H6O2 IC3H7 IC3H7O2 IC3H7O2H IC4H10 IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC5H11CHO NC5H12 NC5KET13 NC5KET14 NC5KET24 NC6KET13 NC6KET14 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO PC2H4OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9O2 VTHF heptan2one heptan3one heptan4one heptanal oxopropanal pent4en2one penta12diene ############################################################################## .............................................................................. 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 41 42 43 44 45 46 47 48 49 50 51 52 54 55 56 92 93 94 95 96 97 98 99 100 101 102 103 104 to resolve C2H5 C2H5COC2H4P C2H5COCH2 C3H5-A C3KET13 C4H71-3 C4H71-4 C4H8OOH1-3O2 C5H10OOH1-3O2 C5H11O2-1 C5H11O2-2 C5H11O2H-1 C5H81-4 C5H91-4 C6H101-3 C6H101-4 C6H101-5 C6H12-1 C6H12-2 C6H12OOH1-3O2 C6H13O2-1 C7H131-3 C7H132-4 C7H133-5 C7H14OOH1-2O2 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH2CHO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3O NC3H7 NC3H7O2H NC4KET13 NC5H12 NC5KET13 NC6KET13 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O2C2H4OH O2C6H12OH-1 O2C7H14OH-2 PC2H4OH PC4H9O2 PC4H9O2H ############################################################################## .............................................................................. 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 52 53 54 72 to resolve CH3COCH2 CH3COCH2O2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [205] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 27.45 cm/s with roaming T = 900 K P = 101325.0 Pa **** 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 gas: temperature 900 K pressure 101325 Pa density 0.399797 kg/m^3 mean mol. weight 29.5257 amu 1 kg 1 kmol ----------- ------------ enthalpy 6.1186e+05 1.807e+07 J internal energy 3.5842e+05 1.058e+07 J entropy 8031.8 2.371e+05 J/K Gibbs function -6.6168e+06 -1.954e+08 J heat capacity c_p 1210.5 3.574e+04 J/K heat capacity c_v 928.92 2.743e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ O2 0.208097 0.225528 -27.8449 N2 0.782444 0.742371 -24.8315 NC7H16 0.00945895 0.0321017 -93.4615 [ +665 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 6.682 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 8.809e-10 5.223 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.844e-14 5.224 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 2.351 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001622 1.031 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 0.0002563 5.262 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.004379 3.725 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 AC3H5CHO C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H8 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H11-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 T VTHF pent4en2one penta12diene u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 8.543e-05 5.103 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 AC3H5CHO C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H8 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H11-1 C5H11-2 C5H11O2-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H113-1 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O2-5 C6H13-2 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC5H12 NC6H14 NC7H16 O O2 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 T VTHF pent4en2one penta12diene u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001709 4.438 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 AC3H5CHO C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H8 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H11-1 C5H11-2 C5H11O2-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H112-5 C6H113-1 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H13-1 C6H13-2 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC5H12 NC6H14 NC7H16 O O2 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H8OH SC4H9 SC4H9O2 T VTHF pent4en2one penta12diene 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 21 22 to resolve AC3H5CHO C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H8 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OH-1 C5H11-1 C5H11-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H12-1 C6H12-2 C6H12-3 C6H13-2 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 T VTHF pent4en2one penta12diene point 4 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 AC3H5CHO C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H8 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H11-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H12-1 C6H12-2 C6H12-3 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OH PC2H4OH PC4H9 SC2H4OH SC3H5CHO SC4H9 T VTHF pent4en2one penta12diene 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 AC3H5CHO C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHO C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H8 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H11-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H12-1 C6H12-2 C6H12-3 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O3-4 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7O2 NC4H9CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OH PC2H4OH PC4H9 SC2H4OH SC3H5CHO T penta12diene 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 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 AC3H5CHO C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H4 C2H4O1-2 C2H5 C2H5CHO C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H8 C4H10 C4H6 C4H6CHO1-14 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H8-1 C4H8-2 C5H10-1 C5H10-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H12-1 C6H12-2 C6H12-3 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H15-1 C7H15-2 C7H15-3 C7H15-4 CH2 CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH3 CH3O CH3O2 CH3OCH3 CH3OH CH4 CHCHCHO CO H H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5OH IC3H7 IC4H10 IC4H7 IC4H7OH IC4H8 N2 NC3H7 NC3H7CHO NC4H9CHO NC5H12 NC7H16 O O2CHO OH PC2H4OH PC4H9 SC2H4OH SC3H5CHO ############################################################################## .............................................................................. 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 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 to resolve C2H3 C2H5 C2H5OH C3H4-P C3H5-A C3H8 C4H6 C4H71-3 C4H71-4 C4H8-1 C4H8-2 C5H10-1 C5H10-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C6H101-3 C6H101-4 C6H101-5 C6H12-1 C6H12-2 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 CH2CHO NC3H7 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [133] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 167.51 cm/s with roaming T = 900 K P = 101325.0 Pa **** 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 gas: temperature 900 K pressure 101325 Pa density 0.405198 kg/m^3 mean mol. weight 29.9245 amu 1 kg 1 kmol ----------- ------------ enthalpy 5.9633e+05 1.784e+07 J internal energy 3.4627e+05 1.036e+07 J entropy 8021.8 2.4e+05 J/K Gibbs function -6.6233e+06 -1.982e+08 J heat capacity c_p 1256 3.759e+04 J/K heat capacity c_v 978.19 2.927e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ O2 0.206922 0.221266 -27.8505 N2 0.778029 0.728342 -24.8371 NC7H16 0.0150489 0.0503922 -92.9972 [ +665 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.251e-07 7.739 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.138e-06 7.395 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.435e-05 5.821 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 AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H8 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H11-1 C5H11O2-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC5H11CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 T VTHF pent4en2one penta12diene prop2yn1ol propadienol u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.136e-05 5.981 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 AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H8 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H11-1 C5H11-2 C5H11O2-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H112-5 C6H113-1 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H13-1 C6H13-2 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC5H11CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 T VTHF pent4en2one penta12diene prop2yn1ol propadienol u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.848e-05 5.751 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-3 C3H8 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-4 C6H112-4 C6H112-5 C6H113-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H13-1 C6H13-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH1-3 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH3-5 C7H14OOH4-2 C7H14OOH4-2O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC5H11CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H8OH SC4H9 SC4H9O2 T TC4H9 VTHF pent4en2one penta12diene prop2yn1ol propadienol u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001709 4.175 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 21 to resolve AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-3 C3H8 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OH-1 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H91-5 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-4 C6H112-4 C6H112-5 C6H113-1 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H13-1 C6H13-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH3-5O2 C7H14OOH4-2O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC5H12 NC6H14 NC7H16 O O2 O2CHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H8OH SC4H9 SC4H9O2 T TC4H9 VTHF pent4en2one penta12diene point 4 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 to resolve AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H8 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OH-1 C5H11-1 C5H11-2 C5H11O2-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H112-5 C6H113-1 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H13-1 C6H13-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 T VTHF pent4en2one penta12diene 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 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 to resolve AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H8 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10OH-1 C5H11-1 C5H11-2 C5H11O2-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H13-1 C6H13-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 T VTHF pent4en2one penta12diene 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 to resolve AC3H5CHO C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHO C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H8 C4H10 C4H6 C4H612 C4H6CHO1-14 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C5H10-1 C5H10-2 C5H11-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H12-1 C6H12-2 C6H12-3 C7H131-3 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-3 C7H14O1-4 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO H H2 H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 N2 NC3H7 NC3H7CHO NC3H7O2 NC4H9CHO NC5H12 NC6H14 NC7H16 O O2CHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 T penta12diene u ############################################################################## .............................................................................. 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 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 to resolve AC3H5CHO C2H C2H2 C2H3 C2H3CHO C2H4 C2H4O1-2 C2H5 C2H5CHO C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H6 C3H6O1-2 C3H6O1-3 C3H8 C4H10 C4H6 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C5H10-1 C5H10-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H12-1 C6H12-2 C6H12-3 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H15-1 C7H15-2 C7H15-3 C7H15-4 CH2 CH2CHO CH2CO CH3 CH3CHCO CH3CHO CH3COCH3 CH3OH CH4 H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5OH IC3H7 IC3H7O2 IC4H10 IC4H7OH IC4H8 N2 NC3H7 NC5H12 NC6H14 NC7H16 O2CHO PC4H9 SC2H4OH SC3H5CHO ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [144] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 66 67 68 to resolve C4H71-3 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [147] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 285.69 cm/s with roaming T = 900 K P = 101325.0 Pa **** 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 gas: temperature 900 K pressure 101325 Pa density 0.408765 kg/m^3 mean mol. weight 30.1879 amu 1 kg 1 kmol ----------- ------------ enthalpy 5.863e+05 1.77e+07 J internal energy 3.3842e+05 1.022e+07 J entropy 8015 2.42e+05 J/K Gibbs function -6.6272e+06 -2.001e+08 J heat capacity c_p 1285.4 3.88e+04 J/K heat capacity c_v 1010 3.049e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ O2 0.206147 0.218513 -27.8543 N2 0.775112 0.719281 -24.8409 NC7H16 0.0187406 0.0622065 -92.7778 [ +665 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 6.257e-08 8.107 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.069e-06 7.494 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.508e-09 7.619 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.009e-09 7.619 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.508e-10 7.619 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.359e-10 7.619 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.449e-10 7.619 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.207e-10 7.619 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.988e-10 7.619 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.792e-10 7.619 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.614e-10 7.619 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.909e-10 7.619 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.621e-10 7.619 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.362e-10 7.619 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.128e-10 7.619 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.917e-10 7.619 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 8.637e-11 7.619 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.782e-11 7.619 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.402e-10 7.619 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.264e-10 7.619 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.138e-10 7.619 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.026e-10 7.619 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 9.242e-11 7.619 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.666e-10 7.619 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.501e-10 7.619 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.352e-10 7.619 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.218e-10 7.619 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.098e-10 7.619 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.945e-11 7.619 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.456e-11 7.619 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 8.029e-11 7.619 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.235e-11 7.619 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 6.518e-11 7.619 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.873e-11 7.619 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.292e-11 7.619 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 9.536e-11 7.619 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 8.592e-11 7.619 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.742e-11 7.619 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 6.975e-11 7.619 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 6.285e-11 7.619 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.831e-11 7.619 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.551e-11 7.619 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.597e-11 7.619 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.142e-11 7.619 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.732e-11 7.619 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.363e-11 7.619 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.03e-11 7.619 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.46e-11 7.619 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.92e-11 7.619 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps *********************************************************************** CanteraError thrown by OneDim::timeStep: Took maximum number of timesteps allowed (500) without reaching steady-state solution. *********************************************************************** ******** Initial solve failed; Retrying with energy equation disabled ******** .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001139 1.828 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 0.0002563 5.899 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.001946 4.028 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 AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H8 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H11-1 C5H11O2-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C7H131-3 C7H131-7 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC5H11CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 T VTHF pent4en2one penta12diene prop2yn1ol propadienol u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 9.492e-06 6.269 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 AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H8 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H11-1 C5H11-2 C5H11O2-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H112-5 C6H113-1 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H13-1 C6H13-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH2-4 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC5H11CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 T VTHF pent4en2one penta12diene point 12 prop2yn1ol propadienol u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.424e-05 6.037 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-3 C3H8 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H91-5 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-4 C6H112-4 C6H112-5 C6H113-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O2-5 C6H13-1 C6H13-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH1-3 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC5H11CHO NC5H12 NC6H14 NC7H16 O O2 O2C2H4OH O2CHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H8OH SC4H9 SC4H9O2 T TC4H9 VTHF pent4en2one penta12diene prop2yn1ol propadienol u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.695e-05 4.64 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-3 C3H8 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OH-1 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H91-5 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-4 C6H112-4 C6H112-5 C6H112-6 C6H113-1 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O2-5 C6H13-1 C6H13-2 C7H131-3 C7H131-4 C7H131-5 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH4-2O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC5H12 NC6H14 NC7H16 O O2 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H8OH SC4H9 SC4H9O2 T TC4H9 VTHF pent4en2one penta12diene point 4 prop2yn1ol propadienol 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 13 14 15 16 17 18 19 20 21 22 23 24 25 26 to resolve AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H8 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OH-1 C5H11-1 C5H11-2 C5H11O2-1 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H91-5 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-4 C6H112-4 C6H112-5 C6H113-1 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H13-1 C6H13-2 C7H131-3 C7H131-4 C7H131-5 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH2-4 C7H14OOH2-4O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 T VTHF pent4en2one penta12diene 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 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 to resolve AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H8 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10OH-1 C5H11-1 C5H11-2 C5H11O2-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H91-5 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H112-5 C6H113-1 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H13-1 C6H13-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 T VTHF pent4en2one penta12diene 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 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 to resolve AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHO C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H8 C4H10 C4H6 C4H612 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C5H10-1 C5H10-2 C5H11-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H12-1 C6H12-2 C6H12-3 C6H13-1 C6H13-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-3 C7H14O1-4 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC5H12 NC6H14 NC7H16 O O2CHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 T penta12diene 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 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 AC3H5CHO C2H C2H2 C2H3 C2H3CHO C2H4 C2H4O1-2 C2H5 C2H5CHO C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H8 C4H10 C4H6 C4H612 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C5H10-1 C5H10-2 C5H11-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H12-1 C6H12-2 C6H12-3 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-2 C7H15O2-3 CH CH2 CH2(S) CH2CHO CH2CO CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH3 CH3O2 CH3OCH3 CH3OH CH4 H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5OH IC3H7 IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 N2 NC3H7 NC3H7O2 NC4H9CHO NC5H12 NC6H14 NC7H16 O2CHO PC4H9 SC2H4OH SC3H5CHO ############################################################################## .............................................................................. 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 64 65 66 67 68 69 70 71 72 73 74 75 76 77 to resolve C3H5-A C4H71-3 C4H71-4 C5H91-4 C6H101-3 C6H101-4 C6H101-5 C7H132-5 C7H133-1 C7H133-6 C7H14-1 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [162] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 324.84 cm/s with roaming T = 900 K P = 101325.0 Pa **** 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 gas: temperature 900 K pressure 101325 Pa density 0.410538 kg/m^3 mean mol. weight 30.3189 amu 1 kg 1 kmol ----------- ------------ enthalpy 5.8137e+05 1.763e+07 J internal energy 3.3456e+05 1.014e+07 J entropy 8011.5 2.429e+05 J/K Gibbs function -6.629e+06 -2.01e+08 J heat capacity c_p 1299.9 3.941e+04 J/K heat capacity c_v 1025.6 3.11e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ O2 0.205761 0.217162 -27.8562 N2 0.773663 0.714834 -24.8427 NC7H16 0.0205761 0.0680042 -92.6843 [ +665 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.251e-07 7.666 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.9e-11 7.498 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.202e-10 7.498 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.226e-11 7.498 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.914e-14 7.498 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.533e-14 7.498 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 9.207e-15 7.498 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.659e-14 7.498 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.495e-14 7.498 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 6.735e-15 7.498 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.214e-14 7.498 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.093e-14 7.498 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 9.853e-15 7.498 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.775e-14 7.498 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.6e-14 7.498 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.207e-15 7.498 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.299e-14 7.498 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.17e-14 7.498 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.054e-14 7.498 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.9e-14 7.498 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.712e-14 7.498 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.542e-14 7.498 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.39e-14 7.498 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.252e-14 7.498 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.256e-14 7.498 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.033e-14 7.498 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.832e-14 7.498 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.651e-14 7.498 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.487e-14 7.498 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.34e-14 7.498 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.415e-14 7.498 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.176e-14 7.498 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.96e-14 7.498 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.766e-14 7.498 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.591e-14 7.498 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.868e-14 7.498 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.584e-14 7.498 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.328e-14 7.498 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.098e-14 7.498 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.89e-14 7.498 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.703e-14 7.498 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.023e-14 7.498 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 *********************************************************************** CanteraError thrown by OneDim::timeStep: Time integration failed. *********************************************************************** *********** Solving on 12 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.242e-11 7.151 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 *********************************************************************** CanteraError thrown by OneDim::timeStep: Time integration failed. *********************************************************************** *********** Solving on 24 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.055e-06 7.539 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.582e-06 7.375 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.055e-05 5.548 Attempt Newton solution of steady-state problem... success. Problem solved on [24] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. 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 to resolve AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H8 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H11-1 C5H11O2-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H13-1 C7H131-3 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC5H12 NC6H14 NC7H16 O O2 O2CHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 T VTHF pent4en2one penta12diene prop2yn1ol propadienol u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.119e-06 6.374 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 8 9 10 11 12 13 14 to resolve AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H8 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H112-5 C6H113-1 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H13-1 C6H13-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH3-5 C7H14OOH4-2O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H8O MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC5H11CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 T VTHF pent4en2one penta12diene prop2yn1ol propadienol u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.136e-05 5.964 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 10 11 12 13 14 15 16 17 to resolve AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-3 C3H8 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H91-5 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-4 C6H112-4 C6H112-5 C6H112-6 C6H113-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O2-5 C6H13-1 C6H13-2 C7H131-3 C7H131-4 C7H131-5 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH1-3 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC5H11CHO NC5H12 NC6H14 NC7H16 O O2 O2C2H4OH O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H8OH SC4H9 SC4H9O2 T TC4H9 VTHF pent4en2one penta12diene prop2yn1ol propadienol u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001281 5.178 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 to resolve AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-3 C3H8 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OH-1 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H91-5 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-4 C6H112-4 C6H112-5 C6H112-6 C6H113-1 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H13-1 C6H13-2 C7H131-3 C7H131-4 C7H131-5 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH3-5O2 C7H14OOH4-2O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC5H12 NC6H14 NC7H16 O O2 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 T TC4H9 VTHF pent4en2one penta12diene 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 17 18 19 20 21 22 23 24 25 26 27 28 29 30 to resolve AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H8 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OH-1 C5H11-1 C5H11-2 C5H11O2-1 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H91-5 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H112-5 C6H113-1 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H13-1 C6H13-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 T VTHF pent4en2one penta12diene 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 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 to resolve AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H8 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10OH-1 C5H11-1 C5H11-2 C5H11O2-1 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H91-5 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H113-1 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H13-1 C6H13-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 T pent4en2one penta12diene 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 55 56 to resolve AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHO C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H8 C4H10 C4H6 C4H612 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-3 C5H10-1 C5H10-2 C5H11-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H12-1 C6H12-2 C6H12-3 C6H13-1 C6H13-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-3 C7H14O1-4 C7H14O2-4 C7H14O2-5 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO H H2 H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 N2 NC3H7 NC3H7CHO NC3H7O2 NC4H9CHO NC5H12 NC6H14 NC7H16 O2CHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 penta12diene u ############################################################################## .............................................................................. 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 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 to resolve AC3H5CHO C2H C2H2 C2H3 C2H3CHO C2H4 C2H4O1-2 C2H5 C2H5CHO C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H8 C4H10 C4H6 C4H612 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C5H10-1 C5H10-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H12-1 C6H12-2 C6H12-3 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-2 CH2CHO CH3 CH3CHCO CH3CHO CH3OH CH4 H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5OH IC3H7 IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 N2 NC3H7 NC5H12 NC6H14 NC7H16 O2CHO PC4H9 SC2H4OH 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 75 76 to resolve C4H71-3 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [167] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 331.10 cm/s with roaming T = 900 K P = 101325.0 Pa **** 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 gas: temperature 900 K pressure 101325 Pa density 0.412305 kg/m^3 mean mol. weight 30.4494 amu 1 kg 1 kmol ----------- ------------ enthalpy 5.7651e+05 1.755e+07 J internal energy 3.3076e+05 1.007e+07 J entropy 8008.1 2.438e+05 J/K Gibbs function -6.6308e+06 -2.019e+08 J heat capacity c_p 1314.1 4.001e+04 J/K heat capacity c_v 1041.1 3.17e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ O2 0.205377 0.215828 -27.858 N2 0.772218 0.710442 -24.8446 NC7H16 0.0224048 0.0737305 -92.5992 [ +665 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.171e-08 8.279 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.83e-10 7.46 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.306e-14 7.46 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 2.002e-06 3.358 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.281e-05 2.672 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0005845 1.162 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 0.0001139 5.622 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0005767 5.394 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 AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H8 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H11-1 C5H11O2-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H13-1 C7H131-3 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC5H11CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 T VTHF pent4en2one penta12diene prop2yn1ol propadienol u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.746e-06 6.353 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 10 12 to resolve AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H8 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H11-1 C5H11-2 C5H11O2-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H112-5 C6H113-1 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H13-1 C6H13-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH2-4 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC5H11CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 T VTHF heptan2one pent4en2one penta12diene point 12 prop2yn1ol propadienol u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.424e-05 6.12 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-3 C3H8 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H91-5 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-4 C6H112-4 C6H112-5 C6H112-6 C6H113-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H13-1 C6H13-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH1-3 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC5H11CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H8OH SC4H9 SC4H9O2 T TC4H9 VTHF pent4en2one penta12diene prop2yn1ol propadienol u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.271e-05 5.12 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 AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-3 C3H8 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OH-1 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H91-5 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-4 C6H112-4 C6H112-5 C6H112-6 C6H113-1 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H13-1 C6H13-2 C7H131-3 C7H131-4 C7H131-5 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH4-2O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC5H12 NC6H14 NC7H16 O O2 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 T TC4H9 VTHF pent4en2one penta12diene point 4 prop2yn1ol propadienol 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 to resolve AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H8 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OH-1 C5H11-1 C5H11-2 C5H11O2-1 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H91-5 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H112-5 C6H113-1 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H13-1 C6H13-2 C7H131-3 C7H131-4 C7H131-5 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH2-4 C7H14OOH2-4O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 T VTHF pent4en2one penta12diene prop2yn1ol propadienol 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 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 to resolve AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H8 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10OH-1 C5H11-1 C5H11-2 C5H11O2-1 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H91-5 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H112-5 C6H113-1 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H13-1 C6H13-2 C7H131-3 C7H131-4 C7H131-5 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 T pent4en2one penta12diene 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 52 to resolve AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHO C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H8 C4H10 C4H6 C4H612 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C5H10-1 C5H10-2 C5H11-1 C5H11-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H12-1 C6H12-2 C6H12-3 C6H13-1 C6H13-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-3 C7H14O1-4 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 H H2 H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 N2 NC3H7 NC3H7CHO NC3H7O2 NC4H9CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 T penta12diene 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 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 AC3H5CHO C2H C2H2 C2H3 C2H3CHO C2H4 C2H4O1-2 C2H5 C2H5CHO C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H8 C4H10 C4H6 C4H612 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C5H10-1 C5H10-2 C5H11-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H12-1 C6H12-2 C6H12-3 C7H131-3 C7H131-7 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-2 C7H15O2-3 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH3 CH3O2 CH3OCH3 CH3OH CH4 H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5OH IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 N2 NC3H7 NC3H7O2 NC4H9CHO NC5H12 NC6H14 NC7H16 O2CHO PC4H9 SC2H4OH SC3H5CHO ############################################################################## .............................................................................. 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 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 82 83 84 to resolve AC3H5CHO C3H4-A C3H5-A C4H71-3 C4H71-4 C5H91-4 C5H92-5 C6H101-3 C6H101-4 C6H101-5 C7H132-5 C7H133-1 C7H133-6 C7H14-1 C7H14-2 C7H14-3 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [172] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 327.66 cm/s with roaming T = 900 K P = 101325.0 Pa **** 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 gas: temperature 900 K pressure 101325 Pa density 0.414065 kg/m^3 mean mol. weight 30.5794 amu 1 kg 1 kmol ----------- ------------ enthalpy 5.7171e+05 1.748e+07 J internal energy 3.27e+05 9.999e+06 J entropy 8004.7 2.448e+05 J/K Gibbs function -6.6325e+06 -2.028e+08 J heat capacity c_p 1328.2 4.062e+04 J/K heat capacity c_v 1056.3 3.23e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ O2 0.204994 0.21451 -27.8599 N2 0.770779 0.706103 -24.8465 NC7H16 0.0242266 0.079387 -92.521 [ +665 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.171e-08 8.254 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.253e-08 7.336 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.445e-13 7.337 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 2.002e-06 3.284 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.281e-05 2.642 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0005845 1.177 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.009987 -0.04856 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 7.594e-05 5.669 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002563 5.222 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.000865 4.502 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 AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H8 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H11-1 C5H11O2-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H13-1 C7H131-3 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC5H11CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 T VTHF pent4en2one penta12diene prop2yn1ol propadienol u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 9.492e-06 6.248 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 AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H8 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H11-1 C5H11-2 C5H11O2-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H112-5 C6H113-1 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H13-1 C6H13-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH2-4 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H8O MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC5H12 NC6H14 NC7H16 O O2 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 T VTHF heptan2one pent4en2one penta12diene prop2yn1ol propadienol u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.424e-05 6.157 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-3 C3H8 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H91-5 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-4 C6H112-4 C6H112-5 C6H112-6 C6H113-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H13-1 C6H13-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH1-3 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC5H11CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 T TC4H9 VTHF pent4en2one penta12diene prop2yn1ol propadienol u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.271e-05 5.945 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 AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-3 C3H8 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OH-1 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H91-5 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-4 C6H112-4 C6H112-5 C6H112-6 C6H113-1 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H13-1 C6H13-2 C7H131-3 C7H131-4 C7H131-5 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH4-2O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC5H12 NC6H14 NC7H16 O O2 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 T TC4H9 VTHF pent4en2one penta12diene point 4 prop2yn1ol propadienol 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 to resolve AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H8 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OH-1 C5H11-1 C5H11-2 C5H11O2-1 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H91-5 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H112-5 C6H113-1 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H13-1 C6H13-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 T VTHF pent4en2one penta12diene prop2yn1ol propadienol 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 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 to resolve AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H8 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H11-1 C5H11-2 C5H11O2-1 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H91-5 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H113-1 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H13-1 C6H13-2 C7H131-3 C7H131-4 C7H131-5 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 T pent4en2one penta12diene 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 52 53 to resolve AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHO C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H8 C4H10 C4H6 C4H612 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C5H10-1 C5H10-2 C5H11-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H12-1 C6H12-2 C6H12-3 C6H13-1 C6H13-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-3 C7H14O1-4 C7H14O2-4 C7H14O2-5 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 H H2 H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 N2 NC3H7 NC3H7CHO NC3H7O2 NC4H9CHO NC5H12 NC6H14 NC7H16 O O2CHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 T penta12diene 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 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 AC3H5CHO C2H C2H2 C2H3 C2H3CHO C2H4 C2H4O1-2 C2H5 C2H5CHO C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H8 C4H10 C4H6 C4H612 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C5H10-1 C5H10-2 C5H11-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H12-1 C6H12-2 C6H12-3 C7H131-3 C7H131-7 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-2 CH2CCH2OH CH2CHO CH2CO CH3 CH3CHCO CH3CHO CH3CO CH3COCH3 CH3O2 CH3OCH3 CH3OH CH4 H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5OH IC3H7 IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 N2 NC3H7 NC3H7O2 NC4H9CHO NC5H12 NC6H14 NC7H16 O2CHO PC4H9 SC2H4OH SC3H5CHO ############################################################################## .............................................................................. 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 65 66 67 68 69 70 71 72 73 74 75 76 77 78 82 83 84 to resolve AC3H5CHO C3H4-A C3H5-A C4H71-3 C4H71-4 C5H91-4 C6H101-3 C6H101-4 C6H101-5 C7H132-5 C7H133-1 C7H133-6 C7H14-1 C7H14-2 C7H14-3 NC5H12 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [169] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 313.25 cm/s with roaming T = 900 K P = 101325.0 Pa **** 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 gas: temperature 900 K pressure 101325 Pa density 0.417566 kg/m^3 mean mol. weight 30.8379 amu 1 kg 1 kmol ----------- ------------ enthalpy 5.6228e+05 1.734e+07 J internal energy 3.1962e+05 9.856e+06 J entropy 7997.8 2.466e+05 J/K Gibbs function -6.6358e+06 -2.046e+08 J heat capacity c_p 1355.9 4.181e+04 J/K heat capacity c_v 1086.2 3.35e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ O2 0.204233 0.211921 -27.8636 N2 0.767917 0.697583 -24.8502 NC7H16 0.02785 0.0904951 -92.3816 [ +665 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 8.222 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.203e-06 6.963 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.323e-10 7.008 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.275e-15 7.008 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 4.005e-06 2.981 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 6.842e-05 1.876 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 5.695e-05 5.903 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001442 5.286 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001825 5.667 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0006928 5.594 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.005261 4.679 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 AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H8 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H11-1 C5H11O2-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H13-1 C7H131-3 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H8O MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 T VTHF pent4en2one penta12diene prop2yn1ol propadienol u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 9.492e-06 6.125 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 AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H8 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H11-1 C5H11-2 C5H11O2-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H112-5 C6H113-1 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H13-1 C6H13-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H8O MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC5H12 NC6H14 NC7H16 O O2 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 T TC4H9 VTHF pent4en2one penta12diene prop2yn1ol propadienol u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.424e-05 6.032 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 AC3H5CHO AC3H5OOH C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H8 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H11-1 C5H11-2 C5H11O2-1 C5H11O2-2 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H91-5 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-4 C6H112-4 C6H112-5 C6H112-6 C6H113-1 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H13-1 C6H13-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH2-4 C7H14OOH3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH2 CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H8O MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC5H12 NC6H14 NC7H16 O O2 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 T TC4H9 VTHF pent4en2one penta12diene prop2yn1ol propadienol u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 8.543e-05 5.199 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 19 to resolve AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COCH2 C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H8 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OH-1 C5H11-1 C5H11-2 C5H11O2-1 C5H81-3 C5H81-4 C5H91-1 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-4 C6H112-4 C6H112-5 C6H113-1 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H13-1 C6H13-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 T TC4H9 VTHF pent4en2one penta12diene point 4 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 28 to resolve AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H8 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10OH-1 C5H11-1 C5H11-2 C5H11O2-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H91-5 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H12-1 C6H12-2 C6H12-3 C6H13-1 C6H13-2 C7H131-3 C7H131-4 C7H131-5 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OCHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 T VTHF pent4en2one penta12diene 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 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 to resolve AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H8 C4H10 C4H6 C4H612 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H11-1 C5H11-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H12-1 C6H12-2 C6H12-3 C6H13-1 C6H13-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 T pent4en2one penta12diene 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 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 AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHO C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H8 C4H10 C4H6 C4H612 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C5H10-1 C5H10-2 C5H11-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H12-1 C6H12-2 C6H12-3 C6H13-1 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O2-4 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO H H2 H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 N2 NC3H7 NC3H7CHO NC3H7O2 NC4H9CHO NC5H12 NC6H14 NC7H16 O O2CHO OH PC2H4OH PC4H9 SC2H4OH SC3H5CHO SC4H9 penta12diene ############################################################################## .............................................................................. 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 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 AC3H5CHO C2H3CHO C2H4 C2H4O1-2 C2H5 C2H5CHO C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H8 C4H10 C4H6 C4H612 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H8-1 C4H8-2 C5H10-1 C5H10-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H12-1 C6H12-2 C6H12-3 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H15-1 C7H15-2 C7H15-3 C7H15-4 CH2CHO CH2CO CH3 CH3CHCO CH3CHO CH3OH HCO HO2 HOCHO IC3H7 IC4H10 IC4H7 IC4H7OH IC4H8 N2 NC3H7 NC4H9CHO NC5H12 NC6H14 NC7H16 O2CHO PC4H9 SC2H4OH SC3H5CHO ############################################################################## .............................................................................. 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 68 69 70 71 to resolve C3H5-A ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [154] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 251.18 cm/s with roaming T = 900 K P = 101325.0 Pa **** 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 gas: temperature 900 K pressure 101325 Pa density 0.426205 kg/m^3 mean mol. weight 31.4759 amu 1 kg 1 kmol ----------- ------------ enthalpy 5.3966e+05 1.699e+07 J internal energy 3.0192e+05 9.503e+06 J entropy 7980.9 2.512e+05 J/K Gibbs function -6.6432e+06 -2.091e+08 J heat capacity c_p 1422.1 4.476e+04 J/K heat capacity c_v 1158 3.645e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ O2 0.202355 0.205716 -27.8729 N2 0.760854 0.677157 -24.8594 NC7H16 0.0367918 0.117127 -92.1032 [ +665 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.251e-07 7.585 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.517e-08 6.129 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.067e-12 6.121 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 2.213 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002053 1.671 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.005261 0.1071 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 7.594e-05 5.766 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0005767 4.94 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0009731 5.509 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.004926 2.7 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 AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H8 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H11-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O2-4 C6H12O2-5 C6H13-1 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H8O MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OCHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 T VTHF pent4en2one penta12diene prop2yn1ol propadienol u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.898e-05 5.704 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0003244 5.755 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.001642 5.519 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 to resolve AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H8 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H11-1 C5H11-2 C5H11O2-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O2-4 C6H12O2-5 C6H13-1 C6H13-2 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H8O MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OCHO OH PC2H4OH PC4H9 PC4H9O2 SC2H4OH SC3H5CHO SC4H9 T VTHF pent4en2one penta12diene prop2yn1ol propadienol u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 8.543e-05 5.449 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 1 5 6 7 8 9 10 11 12 13 14 15 16 17 18 to resolve AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H8 C4H10 C4H6 C4H612 C4H6CHO1-14 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H11-1 C5H11-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H13-1 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC4H9CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OCHO OH PC2H4OH PC4H9 SC2H4OH SC3H5CHO SC4H9 T VTHF pent4en2one penta12diene point 1 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001709 4.487 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 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 to resolve AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H8 C4H10 C4H6 C4H612 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H11-1 C5H11-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H12-1 C6H12-2 C6H12-3 C6H13-1 C6H13-2 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7O2 NC4H9CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OH PC2H4OH PC4H9 SC2H4OH SC3H5CHO SC4H9 T pent4en2one penta12diene 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 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 38 to resolve AC3H5CHO C C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H8 C4H10 C4H6 C4H612 C4H6CHO1-14 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C5H10-1 C5H10-2 C5H11-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H12-1 C6H12-2 C6H12-3 C6H13-1 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O3-4 C7H14O3-5 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-2 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH3 CH3O CH3O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 N2 NC3H7 NC3H7CHO NC3H7O2 NC4H9CHO NC5H12 NC6H14 NC7H16 O O2 O2CHO OH PC2H4OH PC4H9 SC2H4OH SC3H5CHO SC4H9 T penta12diene 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 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 to resolve AC3H5CHO C2H C2H2 C2H3 C2H3CHO C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHO C2H5O2 C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H8 C4H10 C4H6 C4H612 C4H6CHO1-14 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H8-1 C4H8-2 C4H8O1-2 C5H10-1 C5H10-2 C5H11-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H12-1 C6H12-2 C6H12-3 C6H13-1 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H15-1 C7H15-2 C7H15-3 C7H15-4 CH CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3COCH3 CH3O CH3O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO H H2O2 HCCO HCCOH HCO HO2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC4H10 IC4H7 IC4H7OH IC4H8 N2 NC3H7 NC3H7CHO NC4H9CHO NC5H12 NC6H14 NC7H16 O O2CHO OH PC4H9 SC2H4OH SC3H5CHO penta12diene ############################################################################## .............................................................................. 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 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 AC3H5CHO C2H3CHO C2H4 C2H4O1-2 C2H5 C2H5CHO C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H8 C4H10 C4H6 C4H612 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H8-1 C4H8-2 C5H10-1 C5H10-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H12-1 C6H12-2 C6H12-3 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H15-1 C7H15-2 C7H15-3 C7H15-4 CH2CHO CH2CO CH2O CH3CHCO CH3CHO CH3O CH3OH H2O2 HCCO HCO HO2 HOCHO IC3H7 IC4H10 IC4H7 IC4H7OH IC4H8 N2 NC3H7 NC4H9CHO NC5H12 NC6H14 NC7H16 O O2CHO SC2H4OH SC3H5CHO penta12diene ############################################################################## .............................................................................. 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 54 55 56 57 58 59 60 61 62 63 to resolve C2H5 C3H5-A C4H71-3 C4H71-4 C5H91-4 C6H101-3 C6H101-4 C6H101-5 NC3H7 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [138] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 100.95 cm/s with roaming
plot_comparison(original_speeds, roaming10_speeds)
plt.savefig('flamespeed-heptane-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 gas: temperature 300 K pressure 5.06625e+06 Pa density 59.9696 kg/m^3 mean mol. weight 29.5257 amu 1 kg 1 kmol ----------- ------------ enthalpy -58453 -1.726e+06 J internal energy -1.4293e+05 -4.22e+06 J entropy 5720.5 1.689e+05 J/K Gibbs function -1.7746e+06 -5.24e+07 J heat capacity c_p 1030.7 3.043e+04 J/K heat capacity c_v 749.07 2.212e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ O2 0.208097 0.225528 -22.3193 N2 0.782444 0.742371 -19.3664 NC7H16 0.00945895 0.0321017 -127.748 [ +651 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 4.614 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002433 5.073 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0008211 4.5 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.009352 2.807 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 AC3H5CHO AC3H5OOH C2H2 C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H4S C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H3 C3H4-A C3H4-P C3H5-A C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6COC2H5-1 C3H6COCH3-1 C3H6COCH3-2 C3H6COCH3-3 C3H6O1-2 C3H6O1-3 C3H6OOH1-2O2 C3H6OOH1-3O2 C3H6OOH2-1O2 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 C4H8COCH3-1 C4H8COCH3-4 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8OOH1-2O2 C4H8OOH1-3O2 C4H8OOH1-4O2 C5H10-1 C5H10-2 C5H10CHO-2 C5H10CHO-5 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10OOH1-2O2 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH1-5O2 C5H11O-1 C5H11O2-1 C5H11O2H-1 C5H81-3 C5H81-4 C5H91-4 C6H101-3 C6H101-5 C6H111O2-4 C6H12-1 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12OOH1-2O2 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH1-5O2 C6H13O-1 C6H13O2-1 C6H13O2H-1 C7H131-6 C7H131-7 C7H132-4 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-5 C7H14OOH1-2O2 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH1-5O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH3-7O2 C7H14OOH4-1O2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15O-1 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH2CH2CHO CH2CHO CH2CO CH2O CH3 CH3CHCO CH3CHO CH3CHOOCOCH3 CH3CO3 CH3CO3H CH3COCH2O2 CH3COCH2O2H CH3O2 CH3O2H CH3OH CH4 CHCHCHO CO CO2 EDHF H2 H2O H2O2 HCCO HCCOH HO2 HO2CHO HOC3H6O2 HOCH2O2H HOCHO IC3H5OH IC3H7O2H MVOX N2 NC3H7CHO NC3H7COC2H4P NC3H7COC2H4S NC3H7COC2H5 NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET14 NC5H11CHO NC5KET12 NC5KET13 NC5KET14 NC6D1KET35 NC6D1KET46 NC6D1KET53 NC6D1KET64 NC6KET12 NC6KET13 NC6KET14 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET26 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OH PC4H9O2 PC4H9O2H SC3H5CHO T VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.594e-05 5.68 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0005767 4.521 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 to resolve AC3H5OOH C2H2 C2H3 C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H3 C3H4-A C3H4-P C3H5-A C3H5OH C3H6 C3H6CHO-1 C3H6CHO-3 C3H6COC2H5-1 C3H6COCH3-3 C3H6O1-2 C3H6OOH1-2O2 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H6 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CO1-1 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-4 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8OOH1-2O2 C4H8OOH1-3O2 C4H8OOH1-4O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10OOH1-2O2 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH1-5O2 C5H11O-1 C5H11O2-1 C5H11O2H-1 C5H81-3 C5H81-4 C5H91-4 C6H101-3 C6H101-4 C6H101-5 C6H12-1 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12OOH1-2O2 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH1-5O2 C6H13O-1 C6H13O2-1 C6H13O2H-1 C7H131-6 C7H132-4 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-5 C7H14OOH1-2O2 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH1-5O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH3-7O2 C7H14OOH4-1O2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15O-1 C7H15O-2 C7H15O-3 C7H15O-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH2CH2CHO CH2CHO CH2CO CH2O CH3 CH3CHCO CH3CHO CH3CHOOCOCH3 CH3CO3 CH3CO3H CH3COCH2O2 CH3COCH2O2H CH3O2 CH3O2H CH3OH CH4 CHCHCHO CO CO2 EDHF H2 H2O H2O2 HCCO HCCOH HO2 HO2CHO HOC3H6O2 HOCHO IC3H5OH IC4H7OH MVOX N2 NC3H7 NC3H7CHO NC3H7COC2H4P NC3H7COC2H5 NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET14 NC5H11CHO NC5KET12 NC5KET13 NC5KET14 NC6D1KET35 NC6D1KET53 NC6KET12 NC6KET13 NC6KET14 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET26 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2C7H14OH-2 O2CHO OH PC4H9O2 PC4H9O2H SC3H5CHO T VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001709 4.42 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.001946 3.711 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 12 13 to resolve AC3H5CHO AC3H5OOH C2H2 C2H3 C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H3 C3H4-A C3H4-P C3H5-A C3H5OH C3H6 C3H6COC2H5-1 C3H6O1-2 C3H6O1-3 C3H6OOH1-2O2 C3H6OOH1-3O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-3 C4H71-4 C4H7CHO1-1 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3O2 C4H8OOH1-4O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10OOH1-2O2 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H11O2-1 C5H11O2H-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12OOH1-2O2 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H13O2-1 C6H13O2H-1 C7H132-4 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH1-2O2 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH1-5O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15O-1 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH2CH2CHO CH2CHO CH2CO CH2O CH3 CH3CHCO CH3CHO CH3CO3 CH3CO3H CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET12 NC4KET13 NC4KET14 NC5H11CHO NC5KET12 NC5KET13 NC5KET14 NC6KET12 NC6KET13 NC6KET14 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET26 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C6H12OH-1 O2CHO OH PC2H4OH PC4H9O2 PC4H9O2H SC3H5CHO T VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002563 4.535 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 8 9 10 11 12 13 14 15 16 17 to resolve AC3H5CHO AC3H5OOH C2H2 C2H3 C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H3 C3H4-A C3H4-P C3H5-A C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-3 C3H6COCH3-3 C3H6O1-2 C3H6O1-3 C3H6OOH1-2O2 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3O2 C4H8OOH1-4O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OOH1-2O2 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H11O2-1 C5H11O2-2 C5H11O2H-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112O2-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OOH1-2O2 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H13O2-1 C6H13O2H-1 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CC4H8O CH2CHO CH2CO CH2O CH3 CH3CHCO CH3CHO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCH2O2 HOCHO IC3H5CHO IC3H5OH IC3H7CHO IC3H7O2 IC3H7O2H IC4H7OH IC4H8 IC4H8O MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET13 NC4KET14 NC5H11CHO NC5H12 NC5KET13 NC5KET14 NC6D1KET35 NC6D1KET64 NC6H14 NC6KET13 NC6KET14 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC3H5CHO SC4H9O2 SC4H9O2H T VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001709 4.736 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.001946 3.505 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 18 19 20 21 22 23 24 25 to resolve AC3H5CHO AC3H5OOH C2H2 C2H3 C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H4S C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H3 C3H4-A C3H4-P C3H5-A C3H5O C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6COC2H5-1 C3H6COCH3-1 C3H6COCH3-2 C3H6COCH3-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H6CHO1-44 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 C4H8COCH3-1 C4H8COCH3-3 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C5H10-1 C5H10-2 C5H10CHO-2 C5H10CHO-3 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OOH1-2O2 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-4O2 C5H11O-1 C5H11O2-1 C5H11O2-2 C5H11O2H-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH6-4O2 C6H101OOH6-5O2 C6H102-4 C6H111-3 C6H111-4 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112O2-1 C6H113O2-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OOH1-2O2 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H13O2-1 C6H13O2H-1 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH1-5O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH2CH2CHO CH2CHO CH2CO CH2O CH3 CH3CHCO CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCH2O2 HOCH2O2H HOCHO IC3H5CHO IC3H5OH IC3H7 IC3H7O2 IC3H7O2H IC4H10 IC4H7OH IC4H8 IC4H8O MVOX N2 NC3H7 NC3H7CHO NC3H7COC2H5 NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET14 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET24 NC6D1KET35 NC6D1KET64 NC6H14 NC6KET13 NC6KET14 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC3H5CHO SC4H9O2 SC4H9O2H T VTHF u ############################################################################## .............................................................................. 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 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 to resolve AC3H5CHO AC3H5OOH C2H2 C2H3 C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H4S C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H3 C3H4-A C3H4-P C3H5-A C3H5O C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6COC2H5-1 C3H6COCH3-1 C3H6COCH3-2 C3H6COCH3-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 C4H8COCH3-1 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C5H10-1 C5H10-2 C5H10CHO-2 C5H10CHO-5 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-4O2 C5H11O-1 C5H11O2-1 C5H11O2-2 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112O2-1 C6H113O2-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OOH1-2O2 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH1-5O2 C6H13O-1 C6H13O2-1 C6H13O2H-1 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH1-5O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH3-7O2 C7H14OOH4-1O2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH2CH2CHO CH2CHO CH2CO CH2O CH3 CH3CHCO CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CH2OCHO HO2CHO HOC3H6O2 HOCH2O2 HOCH2O2H HOCHO IC3H5CHO IC3H5OH IC3H7 IC3H7O2 IC3H7O2H IC4H10 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COC2H4P NC3H7COC2H5 NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET14 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET24 NC6D1KET35 NC6D1KET46 NC6D1KET53 NC6D1KET64 NC6H14 NC6KET12 NC6KET13 NC6KET14 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC3H5CHO SC4H9O2 SC4H9O2H T VTHF 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 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 46 47 48 49 to resolve AC3H5CHO AC3H5OOH C2H2 C2H3 C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H4S C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H3 C3H4-A C3H4-P C3H5-A C3H5O C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6COC2H5-1 C3H6COCH3-1 C3H6COCH3-2 C3H6COCH3-3 C3H6O1-2 C3H6O1-3 C3H6OOH1-2O2 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 C4H8COCH3-1 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C5H10-1 C5H10-2 C5H10CHO-2 C5H10CHO-3 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OOH1-2O2 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H11O-1 C5H11O2-1 C5H11O2-2 C5H11O2H-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112O2-1 C6H113O2-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-5 C6H12OOH1-2O2 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH1-5O2 C6H13O2-1 C6H13O2H-1 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH1-5O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH2CH2CHO CH2CHO CH2CO CH2O CH3 CH3CHCO CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO EDHF ETES1 H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCH2O2 HOCH2O2H HOCHO IC3H5CHO IC3H7 IC3H7O2 IC3H7O2H IC4H10 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COC2H4P NC3H7COC2H5 NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET14 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET24 NC6D1KET35 NC6D1KET64 NC6H14 NC6KET12 NC6KET13 NC6KET14 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC3H5CHO SC4H9O2 SC4H9O2H T VTHF 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 24 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 AC3H5CHO AC3H5OOH C2H2 C2H3 C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H3 C3H4-A C3H4-P C3H5-A C3H5O C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6COC2H5-1 C3H6COCH3-1 C3H6COCH3-3 C3H6O1-2 C3H6O1-3 C3H6OOH1-2O2 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3O2 C4H8OOH1-4O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OOH1-2O2 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H11O2-1 C5H11O2-2 C5H11O2H-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H113O2-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12OOH1-2O2 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H13O2-1 C6H13O2H-1 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH1-5O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH2CH2CHO CH2CHO CH2CO CH2O CH3 CH3CHCO CH3CHO CH3CHOOCOCH3 CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OH CH4 CHCHCHO CO EDHF ETES1 H2 H2O H2O2 HCCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H7O2 IC3H7O2H IC4H10 IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COC2H5 NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET14 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC6D1KET64 NC6KET12 NC6KET13 NC6KET14 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H9O2 PC4H9O2H SC2H4COC2H3 SC3H5CHO SC4H9O2 SC4H9O2H VTHF ############################################################################## .............................................................................. 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 26 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 AC3H5OOH C2H2 C2H3CO C2H4 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H3 C3H4-A C3H5-A C3H6 C3H6CHO-1 C3H6CHO-3 C3H6COC2H5-1 C3H6COCH3-3 C3H6O1-2 C3H6O1-3 C3H6OOH1-2O2 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-2 C4H71-3 C4H71-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-3 C4H8O1-4 C4H8OOH1-2O2 C4H8OOH1-3O2 C4H8OOH1-4O2 C5H10-1 C5H10O1-3 C5H10O1-4 C5H10OOH1-2O2 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H11O2-1 C5H11O2H-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H113O2-1 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12OOH1-2O2 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H13O2-1 C6H13O2H-1 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-3 C7H14O1-4 C7H14O2-4 C7H14O2-5 C7H14O3-5 C7H14OH-2 C7H14OOH1-2O2 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH2CH2CHO CH2CHO CH2CO CH3 CH3CHCO CH3CHO CH3CHOOCOCH3 CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O2 CH3O2H CHCHCHO HCCO HO2 HO2CHO HOC3H6O2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET14 NC5H11CHO NC5KET12 NC5KET13 NC5KET14 NC6D1KET64 NC6KET13 NC6KET14 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO PC2H4OH PC4H9O2 PC4H9O2H ############################################################################## .............................................................................. 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 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 127 128 to resolve C2H5COC2H4P C2H5COCH2 C2H5O2 C3H6OOH1-2O2 C3H6OOH1-3O2 C3KET12 C3KET13 C4H7OOH1-4 C4H8OOH1-2O2 C4H8OOH1-3O2 C5H10OOH1-2O2 C5H10OOH1-3O2 C5H11O2-1 C6H12OOH1-2O2 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H13O2-1 C7H14OOH1-2O2 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-2 CH2CHO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3O2 HOC3H6O2 NC3H7O2 NC4H9COCH2 NC4KET13 NC5KET13 NC7KET13 NC7KET24 NC7KET25 NC7KET35 NC7KET36 NC7KET42 O2C2H4OH O2C6H12OH-1 O2C7H14OH-2 OH PC4H9O2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [186] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 1.37 cm/s with roaming T = 300 K P = 5066250.0 Pa gas: temperature 300 K pressure 5.06625e+06 Pa density 60.7797 kg/m^3 mean mol. weight 29.9245 amu 1 kg 1 kmol ----------- ------------ enthalpy -92841 -2.778e+06 J internal energy -1.7619e+05 -5.273e+06 J entropy 5694 1.704e+05 J/K Gibbs function -1.801e+06 -5.39e+07 J heat capacity c_p 1042.6 3.12e+04 J/K heat capacity c_v 764.79 2.289e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ O2 0.206922 0.221266 -22.325 N2 0.778029 0.728342 -19.3721 NC7H16 0.0150489 0.0503922 -127.284 [ +651 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 5.835 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.924e-05 5.487 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.03e-06 7.425 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.468e-05 4.98 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 AC3H5CHO AC3H5OOH C2H2 C2H3 C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H4S C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H3 C3H4-A C3H4-P C3H5-A C3H5O C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6COC2H5-1 C3H6COC2H5-3 C3H6COCH3-1 C3H6COCH3-2 C3H6COCH3-3 C3H6O1-2 C3H6O1-3 C3H6OOH1-2O2 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H6CHO1-44 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 C4H8COCH3-1 C4H8COCH3-2 C4H8COCH3-3 C4H8COCH3-4 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C5H10-1 C5H10-2 C5H10CHO-1 C5H10CHO-2 C5H10CHO-3 C5H10CHO-4 C5H10CHO-5 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-4 C5H10OOH1-2O2 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-1O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11O-1 C5H11O2-1 C5H11O2-2 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH6-4O2 C6H102-4 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112O2-1 C6H113O2-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-5 C6H12OOH1-2O2 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH1-5O2 C6H12OOH2-1O2 C6H13O-1 C6H13O2-1 C6H13O2H-1 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2O2 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH1-5O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15O-1 C7H15O-2 C7H15O-3 C7H15O-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH2CH2CHO CH2CHO CH2CO CH2O CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH2O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HO2 HO2CH2OCHO HO2CHO HOC3H6O2 HOCH2O2 HOCH2O2H HOCHO IC3H5OH IC3H7O2 IC3H7O2H MVOX N2 NC3H7CHO NC3H7COC2H4P NC3H7COC2H4S NC3H7COC2H5 NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET14 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET21 NC5KET23 NC5KET24 NC6D1KET35 NC6D1KET46 NC6D1KET53 NC6D1KET64 NC6H14 NC6KET12 NC6KET13 NC6KET14 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H9O2 PC4H9O2H SC3H5CHO SC4H9O2 SC4H9O2H T VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.119e-06 6.996 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.703e-05 4.742 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0006928 4.456 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 AC3H5CHO AC3H5OOH C2H2 C2H3 C2H3CHO C2H3CO C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H4S C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H3 C3H4-A C3H4-P C3H5-A C3H5O C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6COC2H5-1 C3H6COC2H5-3 C3H6COCH3-1 C3H6COCH3-2 C3H6COCH3-3 C3H6O1-2 C3H6O1-3 C3H6OOH1-2O2 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H6CHO1-43 C4H6CHO1-44 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 C4H8COCH3-1 C4H8COCH3-2 C4H8COCH3-3 C4H8COCH3-4 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C5H10-1 C5H10-2 C5H10CHO-1 C5H10CHO-2 C5H10CHO-3 C5H10CHO-4 C5H10CHO-5 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-4 C5H10OOH1-2O2 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-1O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11O-1 C5H11O2-1 C5H11O2-2 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH4-6O2 C6H101OOH6-4O2 C6H102-4 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112O2-1 C6H113O2-1 C6H113O2H-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-5 C6H12OOH1-2O2 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH1-5O2 C6H12OOH2-1O2 C6H13O-1 C6H13O2-1 C6H13O2-2 C6H13O2H-1 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH1-5O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH3-7O2 C7H14OOH4-1O2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15O-1 C7H15O-2 C7H15O-3 C7H15O-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH2 CH2CH2CHO CH2CHO CH2CO CH2O CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH2O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CH2OCHO HO2CHO HOC3H6O2 HOCH2O2 HOCH2O2H HOCHO IC3H5OH IC3H7O2 IC3H7O2H MVOX N2 NC3H7 NC3H7CHO NC3H7COC2H4P NC3H7COC2H4S NC3H7COC2H5 NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET14 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET21 NC5KET23 NC5KET24 NC6D1KET35 NC6D1KET46 NC6D1KET53 NC6D1KET64 NC6H14 NC6KET12 NC6KET13 NC6KET14 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CH2OCH2O2H O2CHO OCHO OH PC2H4OH PC4H9O2 PC4H9O2H SC3H5CHO SC4H9O2 SC4H9O2H T VTHF point 12 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.746e-06 6.827 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 8.009e-06 6.326 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002053 4.849 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 AC3H5CHO AC3H5OOH C2H C2H2 C2H3 C2H3CHO C2H3CO C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H4S C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H3 C3H4-A C3H4-P C3H5-A C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6COC2H5-1 C3H6COC2H5-3 C3H6COCH3-1 C3H6COCH3-2 C3H6COCH3-3 C3H6O1-2 C3H6O1-3 C3H6OOH1-2O2 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H6CHO1-43 C4H6CHO1-44 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 C4H8COCH3-1 C4H8COCH3-2 C4H8COCH3-3 C4H8COCH3-4 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C5H10-1 C5H10-2 C5H10CHO-1 C5H10CHO-2 C5H10CHO-3 C5H10CHO-4 C5H10CHO-5 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-4 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH1-5O2 C5H10OOH2-1O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11O-1 C5H11O2-1 C5H11O2-2 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH4-5O2 C6H101OOH4-6O2 C6H101OOH5-3O2 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112O2-1 C6H113O2-1 C6H113O2H-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-5 C6H12OOH1-2O2 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH1-5O2 C6H12OOH2-1O2 C6H13O-1 C6H13O2-1 C6H13O2-2 C6H13O2H-1 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH1-5O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH3-7O2 C7H14OOH4-1O2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O-2 C7H15O-3 C7H15O-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH2 CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH2O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CH2OCHO HO2CHO HOC3H6O2 HOCH2O2 HOCH2O2H HOCHO IC3H5OH IC3H7O2 IC3H7O2H MVOX N2 NC3H7 NC3H7CHO NC3H7COC2H4P NC3H7COC2H4S NC3H7COC2H5 NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET14 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET21 NC5KET23 NC5KET24 NC6D1KET35 NC6D1KET46 NC6D1KET53 NC6D1KET64 NC6H14 NC6KET12 NC6KET13 NC6KET14 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CH2OCH2O2H O2CHO OCHO OH PC2H4OH PC4H9 PC4H9O2 PC4H9O2H SC3H5CHO SC4H9O2 SC4H9O2H T VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.56e-06 6.604 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 6.758e-06 6.784 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001732 5.093 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.002959 3.15 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 AC3H5CHO AC3H5OOH C2H C2H2 C2H3 C2H3CHO C2H3CO C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H4S C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6COC2H5-1 C3H6COC2H5-3 C3H6COCH3-1 C3H6COCH3-2 C3H6COCH3-3 C3H6O1-2 C3H6O1-3 C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H6CHO1-43 C4H6CHO1-44 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 C4H8COCH3-1 C4H8COCH3-2 C4H8COCH3-3 C4H8COCH3-4 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C5H10-1 C5H10-2 C5H10CHO-1 C5H10CHO-2 C5H10CHO-3 C5H10CHO-4 C5H10CHO-5 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH1-5O2 C5H10OOH2-1O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11O-1 C5H11O2-1 C5H11O2-2 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H91-3 C5H91-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH4-5O2 C6H101OOH4-6O2 C6H101OOH5-3O2 C6H101OOH6-4O2 C6H111-3 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112O2-1 C6H113O2-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-5 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH1-5O2 C6H12OOH2-1O2 C6H13-1 C6H13O-1 C6H13O2-1 C6H13O2-2 C6H13O2H-1 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH1-5O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH3-7O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O-2 C7H15O-3 C7H15O-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH2 CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH2O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CH2OCHO HO2CHO HOC3H6O2 HOCH2O2 HOCH2O2H HOCHO IC3H5OH IC3H7O2 IC3H7O2H MVOX N2 NC3H7 NC3H7CHO NC3H7COC2H4P NC3H7COC2H4S NC3H7COC2H5 NC3H7COCH2 NC3H7COCH3 NC3H7O NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET14 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET21 NC5KET23 NC5KET24 NC6D1KET35 NC6D1KET46 NC6D1KET53 NC6D1KET64 NC6H14 NC6KET12 NC6KET13 NC6KET14 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET26 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CH2OCH2O2H O2CHO OCHO OH PC2H4OH PC4H9 PC4H9O PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9O2 SC4H9O2H T VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.339e-06 5.698 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.421e-05 6.218 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.871e-05 5.337 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 AC3H5CHO AC3H5OOH C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H4S C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H52-1,3OOH C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6COC2H5-1 C3H6COCH3-1 C3H6COCH3-2 C3H6COCH3-3 C3H6O1-2 C3H6O1-3 C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 C4H8COCH3-1 C4H8COCH3-3 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C5H10-1 C5H10-2 C5H10CHO-1 C5H10CHO-2 C5H10CHO-3 C5H10CHO-4 C5H10CHO-5 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH1-5O2 C5H10OOH2-1O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H11-1 C5H11O-1 C5H11O2-1 C5H11O2-2 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH3-5O2 C6H101OOH4-5O2 C6H101OOH4-6O2 C6H101OOH5-3 C6H101OOH5-3O2 C6H101OOH6-4O2 C6H111-3 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112O2-1 C6H113O2-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH1-5O2 C6H12OOH2-1O2 C6H13-1 C6H13O-1 C6H13O2-1 C6H13O2-2 C6H13O2H-1 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH1-5O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH3-7O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O-2 C7H15O-3 C7H15O-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CH2OCHO HO2CHO HOC3H6O2 HOCH2O2 HOCH2O2H HOCHO IC3H5OH IC3H7O2 IC3H7O2H MVOX N2 NC3H7 NC3H7CHO NC3H7COC2H4P NC3H7COC2H5 NC3H7COCH2 NC3H7COCH3 NC3H7O NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET14 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET21 NC5KET23 NC5KET24 NC6D1KET35 NC6D1KET36 NC6D1KET46 NC6D1KET53 NC6D1KET64 NC6H14 NC6KET12 NC6KET13 NC6KET14 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET26 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CH2OCH2O2H O2CHO OCHO OH PC2H4OH PC4H9 PC4H9O PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9O2 SC4H9O2H T VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.339e-06 6.511 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 21 22 to resolve AC3H5CHO AC3H5OOH C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6COC2H5-1 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C5H10-1 C5H10-2 C5H10CHO-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OOH1-2O2 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-1O2 C5H10OOH2-4O2 C5H11-1 C5H11O-1 C5H11O2-1 C5H11O2-2 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH3-5O2 C6H101OOH4-5O2 C6H101OOH4-6O2 C6H101OOH5-3O2 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112O2-1 C6H113O2-1 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OOH1-2O2 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH1-5O2 C6H12OOH2-1O2 C6H13O-1 C6H13O2-1 C6H13O2H-1 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH1-5O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH3-7O2 C7H14OOH4-1O2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O-2 C7H15O-3 C7H15O-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CH2OCHO HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H8O MVOX N2 NC3H7 NC3H7CHO NC3H7COC2H4P NC3H7COC2H5 NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET14 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET21 NC5KET24 NC6D1KET35 NC6D1KET36 NC6D1KET46 NC6D1KET53 NC6D1KET64 NC6H14 NC6KET12 NC6KET13 NC6KET14 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC4H9 SC4H9O2 SC4H9O2H T VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 7.119e-06 6.776 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 8.109e-05 5.39 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 27 to resolve AC3H5CHO AC3H5OOH C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OOH1-2O2 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-1O2 C5H11-1 C5H11O2-1 C5H11O2-2 C5H11O2H-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111O2-3 C6H111O2-4 C6H111O2-6 C6H112O2-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OOH1-2O2 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH2-1O2 C6H13-1 C6H13O2-1 C6H13O2H-1 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH1-5O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O-3 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3CO3H CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC6D1KET35 NC6H14 NC6KET13 NC6KET14 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2C7H14OH-2 O2CHO OCHO OH PC2H4OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9O2 T VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 8.543e-05 5.534 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 21 22 23 24 25 26 27 28 29 30 31 32 33 34 to resolve AC3H5CHO AC3H5OOH C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH1-4O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OOH1-2O2 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-4O2 C5H11-1 C5H11O2-1 C5H11O2-2 C5H11O2H-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112-4 C6H112O2-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12OOH1-2O2 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H13-1 C6H13O2-1 C6H13O2H-1 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH2 CH2(S) CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H6OH IC4H7 IC4H7OH IC4H8 IC4H8O MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET13 NC5H11CHO NC5H12 NC5KET13 NC6H14 NC6KET13 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9 SC4H9O2 T VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002563 4.589 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 AC3H5CHO AC3H5OOH C2H C2H2 C2H3 C2H3CHCHO C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5O C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O2-4 C5H10OOH1-2O2 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H11-1 C5H11O2-1 C5H11O2-2 C5H11O2H-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H102-4 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H111O2-4 C6H111O2-6 C6H112-4 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12OOH1-2O2 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H13-1 C6H13O2-1 C6H13O2H-1 C7H131-3 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7CHO IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC5H11CHO NC5H12 NC5KET13 NC6H14 NC6KET13 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2C7H14OH-2 O2CHO OH PC2H4OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9O2 T VTHF 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 59 to resolve AC3H5CHO AC3H5OOH C2H C2H2 C2H3 C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OOH1-2O2 C3H6OOH1-3O2 C3H8 C3KET12 C3KET13 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3O2 C5H10-1 C5H10-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10OOH1-2O2 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H11-1 C5H11O2-1 C5H11O2-2 C5H11O2H-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12O1-4 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H13-1 C6H13O2-1 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH2 CH2CCH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CO3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3 CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CHO HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H6CO IC3H7 IC3H7O2 IC4H10 IC4H7 IC4H7OH IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COCH2 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4KET13 NC5H11CHO NC5H12 NC5KET13 NC6H14 NC7H16 NC7KET13 NC7KET14 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2C7H14OH-2 O2CHO OH PC2H4OH PC4H9 PC4H9O2 PC4H9O2H SC2H4OH SC3H5CHO SC4H9O2 T VTHF u ############################################################################## .............................................................................. 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 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 80 81 82 to resolve AC3H5CHO AC3H5OOH C2H2 C2H3 C2H3CHO C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5COC2H4P C2H5COCH2 C2H5O2 C2H5O2H C2H5OH C2H6 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H5OH C3H6 C3H6O1-2 C3H6O1-3 C3H6OOH1-2O2 C3H8 C3KET13 C4H10 C4H6 C4H6CHO1-14 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8O1-2 C4H8O1-3 C4H8OOH1-3O2 C5H10-1 C5H10-2 C5H10O1-3 C5H10OOH1-3O2 C5H11O2-1 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H111-3 C6H111-4 C6H11OOH1-4 C6H12-1 C6H12-2 C6H12-3 C6H12O1-3 C6H12OOH1-3O2 C6H13O2-1 C7H131-3 C7H132-4 C7H132-5 C7H133-1 C7H133-5 C7H133-6 C7H14-1 C7H14-2 C7H14-3 C7H14O1-3 C7H14O1-4 C7H14O2-4 C7H14O2-5 C7H14O3-5 C7H14OOH1-2O2 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH2 CH2CHO CH2CO CH2O CH3 CH3CHCO CH3CHO CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3O2 CH3O2H CH3OCH3 CH3OH CH4 CHCHCHO CO H H2O2 HCCO HCCOH HCO HO2 HOC3H6O2 HOCHO IC3H5CHO IC3H5OH IC3H7 IC3H7O2 IC4H10 IC4H7OH IC4H8 N2 NC3H7 NC3H7COCH2 NC3H7O2 NC4H9CHO NC4H9COCH2 NC4KET13 NC5H12 NC6H14 NC7H16 NC7KET13 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET42 O O2C2H4OH O2C5H10OH-1 O2C6H12OH-1 O2C7H14OH-2 O2CHO OH PC4H9 PC4H9O2 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 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 83 84 85 86 87 88 89 90 91 92 93 94 95 96 to resolve C2H5 C2H5COCH2 C3H4-P C3H5-A C4H71-3 C4H71-4 C4H7OOH1-4 C5H91-4 C5H9OOH1-4 C6H101-3 C6H101-5 C7H132-4 C7H133-5 C7H14OOH1-2O2 C7H14OOH1-3O2 C7H14OOH2-3O2 C7H14OOH2-4O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5O2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 CH3COCH2 CH3COCH2O2 NC3H7 NC3H7O2 NC7KET24 NC7KET35 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [197] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 7.00 cm/s with roaming T = 300 K P = 5066250.0 Pa gas: temperature 300 K pressure 5.06625e+06 Pa density 61.3147 kg/m^3 mean mol. weight 30.1879 amu 1 kg 1 kmol ----------- ------------ enthalpy -1.1505e+05 -3.473e+06 J internal energy -1.9768e+05 -5.968e+06 J entropy 5676.6 1.714e+05 J/K Gibbs function -1.818e+06 -5.488e+07 J heat capacity c_p 1050.4 3.171e+04 J/K heat capacity c_v 774.95 2.339e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ O2 0.206147 0.218513 -22.3288 N2 0.775112 0.719281 -19.3758 NC7H16 0.0187406 0.0622065 -127.064 [ +651 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 5.988 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 6.414e-06 6.29 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 8.562e-07 7.983 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.876e-06 6.113 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.000125 4.547 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.003203 3.593 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 AC3H5CHO AC3H5OOH C2H2 C2H3 C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H4S C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5O C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6COC2H5-1 C3H6COCH3-1 C3H6COCH3-2 C3H6COCH3-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2O2 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H6CHO1-44 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 C4H8COCH3-1 C4H8COCH3-2 C4H8COCH3-3 C4H8COCH3-4 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10CHO-1 C5H10CHO-2 C5H10CHO-3 C5H10CHO-4 C5H10CHO-5 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-1O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H10OOH3-2O2 C5H11-1 C5H11O-1 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112O2-1 C6H113O2-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OOH1-2O2 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H13-1 C6H13O2-1 C6H13O2-2 C6H13O2H-1 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH1-5O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH2 CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH2O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CH2OCHO HO2CHO HOC3H6O2 HOCH2O2 HOCH2O2H HOCHO IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H7OH IC4H8 IC4H8O MVOX N2 NC3H7 NC3H7CHO NC3H7COC2H5 NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET14 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET23 NC5KET24 NC6D1KET64 NC6H14 NC6KET13 NC6KET14 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CH2OCH2O2H O2CHO OCHO OH PC2H4OH PC4H9 PC4H9O2 PC4H9O2H SC3H5CHO SC4H9O2 SC4H9O2H T VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.406e-06 7.679 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.604e-05 4.965 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0009237 4.401 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 AC3H5CHO AC3H5OOH C2H C2H2 C2H3 C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H4S C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5O C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6COC2H5-1 C3H6COCH3-1 C3H6COCH3-2 C3H6COCH3-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H6CHO1-44 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7CO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 C4H8COCH3-1 C4H8COCH3-2 C4H8COCH3-3 C4H8COCH3-4 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10CHO-1 C5H10CHO-2 C5H10CHO-3 C5H10CHO-4 C5H10CHO-5 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-1O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H10OOH3-2O2 C5H11-1 C5H11O-1 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH4-6O2 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112O2-1 C6H113O2-1 C6H113O2H-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H13-1 C6H13O2-1 C6H13O2-2 C6H13O2H-1 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH1-5O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O-2 C7H15O-3 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH2 CH2(S) CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH2O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CH2OCHO HO2CHO HOC3H6O2 HOCH2O2 HOCH2O2H HOCHO IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H8 IC4H8O MVOX N2 NC3H7 NC3H7CHO NC3H7COC2H4P NC3H7COC2H5 NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET14 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET23 NC5KET24 NC6D1KET35 NC6D1KET64 NC6H14 NC6KET12 NC6KET13 NC6KET14 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CH2OCH2O2H O2CHO OCHO OH PC2H4OH PC4H9 PC4H9O2 PC4H9O2H SC3H5CHO SC4H9O2 SC4H9O2H T VTHF point 12 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.406e-06 7.668 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.604e-05 5.236 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0009237 4.422 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 AC3H5CHO AC3H5OOH C2H C2H2 C2H3 C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H4S C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6COC2H5-1 C3H6COCH3-1 C3H6COCH3-2 C3H6COCH3-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H6CHO1-43 C4H6CHO1-44 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7CO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 C4H8COCH3-1 C4H8COCH3-2 C4H8COCH3-3 C4H8COCH3-4 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10CHO-1 C5H10CHO-2 C5H10CHO-3 C5H10CHO-4 C5H10CHO-5 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-1O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H10OOH3-2O2 C5H11-1 C5H11O-1 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH4-6O2 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112O2-1 C6H113O2-1 C6H113O2H-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH1-5O2 C6H12OOH2-1O2 C6H12OOH2-4O2 C6H13-1 C6H13O-1 C6H13O2-1 C6H13O2-2 C6H13O2H-1 C7H131-3 C7H131-4 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH1-5O2 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O-2 C7H15O-3 C7H15O-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH2 CH2(S) CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH2O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CH2OCHO HO2CHO HOC3H6O2 HOCH2O2 HOCH2O2H HOCHO IC3H5OH IC3H7CHO IC3H7O2 IC3H7O2H IC4H10 IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COC2H4P NC3H7COC2H5 NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET14 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET21 NC5KET23 NC5KET24 NC6D1KET35 NC6D1KET46 NC6D1KET64 NC6H14 NC6KET12 NC6KET13 NC6KET14 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CH2OCH2O2H O2CHO OCHO OH PC2H4OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC3H5CHO SC4H9O2 SC4H9O2H T VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.582e-06 7.895 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.352e-05 5.662 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0003464 4.802 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 AC3H5CHO AC3H5OOH C2H C2H2 C2H3 C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H4S C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6COC2H5-1 C3H6COCH3-1 C3H6COCH3-2 C3H6COCH3-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H6CHO1-43 C4H6CHO1-44 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7CO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 C4H8COCH3-1 C4H8COCH3-2 C4H8COCH3-3 C4H8COCH3-4 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10CHO-1 C5H10CHO-2 C5H10CHO-3 C5H10CHO-4 C5H10CHO-5 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH2-1O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H10OOH3-2O2 C5H11-1 C5H11O-1 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H11O2H-3 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH3-5O2 C6H101OOH4-6O2 C6H101OOH5-3 C6H101OOH5-3O2 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H112O2-1 C6H113O2-1 C6H113O2H-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH1-5O2 C6H12OOH2-1O2 C6H12OOH2-4O2 C6H12OOH2-5O2 C6H13-1 C6H13O-1 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C7H131-3 C7H131-4 C7H131-5 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH1-5O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH3-7O2 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O-2 C7H15O-3 C7H15O-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH2O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CH2OCHO HO2CHO HOC3H6O2 HOCH2O2 HOCH2O2H HOCHO IC3H5OH IC3H7CHO IC3H7O2 IC3H7O2H IC4H8 MVOX N2 NC3H7 NC3H7CHO NC3H7COC2H4P NC3H7COC2H4S NC3H7COC2H5 NC3H7COCH2 NC3H7COCH3 NC3H7O2 NC3H7O2H NC4H9CHO NC4H9CO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET14 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET21 NC5KET23 NC5KET24 NC5KET32 NC6D1KET35 NC6D1KET46 NC6D1KET53 NC6D1KET64 NC6H14 NC6KET12 NC6KET13 NC6KET14 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CH2OCH2O2H O2CHO OCHO OH PC2H4OH PC4H9 PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC4H9O2 SC4H9O2H T VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.78e-06 7.833 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.561e-05 5.745 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0007794 4.043 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 AC3H5CHO AC3H5OOH C2H C2H2 C2H3 C2H3CHO C2H3CO C2H3COC3H7 C2H3COCH3 C2H3OOH C2H4 C2H4O1-2 C2H5 C2H5CHCO C2H5CHO C2H5COC2H3 C2H5COC2H4P C2H5COC2H4S C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5O C2H5O2 C2H5O2H C2H5OH C2H6 C3H2 C3H3 C3H4-A C3H4-P C3H5-A C3H5-S C3H5-T C3H52-1,3OOH C3H5O C3H5OH C3H6 C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6COC2H5-1 C3H6COCH3-1 C3H6COCH3-2 C3H6COCH3-3 C3H6O1-2 C3H6O1-3 C3H6OH C3H6OOH1-2 C3H6OOH1-2O2 C3H6OOH1-3 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H8 C3KET12 C3KET13 C3KET21 C4H10 C4H6 C4H6CHO1-13 C4H6CHO1-14 C4H6CHO1-43 C4H6CHO1-44 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H7CHO1-1 C4H7CHO1-4 C4H7CO1-1 C4H7CO1-4 C4H7OOH1-4 C4H8-1 C4H8-2 C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 C4H8COCH3-1 C4H8COCH3-2 C4H8COCH3-3 C4H8COCH3-4 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2 C4H8OOH1-2O2 C4H8OOH1-3 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C5H10-1 C5H10-2 C5H10CHO-1 C5H10CHO-2 C5H10CHO-3 C5H10CHO-4 C5H10CHO-5 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OH-1 C5H10OOH1-2 C5H10OOH1-2O2 C5H10OOH1-3 C5H10OOH1-3O2 C5H10OOH1-4 C5H10OOH1-4O2 C5H10OOH1-5O2 C5H10OOH2-1O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H10OOH3-2O2 C5H11-1 C5H11O-1 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O2H-1 C5H11O2H-2 C5H11O2H-3 C5H81-3 C5H81-4 C5H91-3 C5H91-4 C5H92-4 C5H92-5 C5H9OOH1-4 C5H9OOH1-5 C6H101-3 C6H101-4 C6H101-5 C6H101OOH3-5O2 C6H101OOH4-5O2 C6H101OOH4-6O2 C6H101OOH5-3 C6H101OOH5-3O2 C6H101OOH6-4O2 C6H102-4 C6H111-3 C6H111-4 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H111O2H-4 C6H111O2H-5 C6H111O2H-6 C6H112O2-1 C6H112O2-5 C6H112O2-6 C6H113O2-1 C6H113O2H-1 C6H11OOH1-4 C6H11OOH1-5 C6H12-1 C6H12-2 C6H12-3 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-4 C6H12O2-5 C6H12OH-1 C6H12OOH1-2O2 C6H12OOH1-3 C6H12OOH1-3O2 C6H12OOH1-4 C6H12OOH1-4O2 C6H12OOH1-5O2 C6H12OOH2-1O2 C6H12OOH2-3O2 C6H12OOH2-4O2 C6H12OOH2-5O2 C6H12OOH3-5O2 C6H13-1 C6H13O-1 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O2H-1 C7H131-3 C7H131-4 C7H131-5 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H14-1 C7H14-2 C7H14-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OH-2 C7H14OH-3 C7H14OOH1-2 C7H14OOH1-2O2 C7H14OOH1-3 C7H14OOH1-3O2 C7H14OOH1-4 C7H14OOH1-4O2 C7H14OOH1-5O2 C7H14OOH2-1 C7H14OOH2-1O2 C7H14OOH2-3 C7H14OOH2-3O2 C7H14OOH2-4 C7H14OOH2-4O2 C7H14OOH2-5 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1 C7H14OOH3-1O2 C7H14OOH3-2 C7H14OOH3-2O2 C7H14OOH3-4 C7H14OOH3-4O2 C7H14OOH3-5 C7H14OOH3-5O2 C7H14OOH3-6 C7H14OOH3-6O2 C7H14OOH3-7O2 C7H14OOH4-1 C7H14OOH4-1O2 C7H14OOH4-2 C7H14OOH4-2O2 C7H14OOH4-3 C7H14OOH4-3O2 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15O-1 C7H15O-2 C7H15O-3 C7H15O-4 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 CH CH2 CH2(S) CH2CCH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHCOCH3 CH3CHO CH3CHOOCOCH3 CH3CO CH3CO3 CH3CO3H CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH2O2 CH3OCH2O2H CH3OCH3 CH3OCHO CH3OH CH4 CHCHCHO CO CO2 EDHF ETES1 H H2 H2O H2O2 HCCO HCCOH HCO HO2 HO2CH2OCHO HO2CHO HOC3H6O2 HOCH2O2 HOCH2O2H HOCHO IC3H5OH IC3H7O2 IC3H7O2H MVOX N2 NC3H7 NC3H7CHO NC3H7CO NC3H7COC2H4P NC3H7COC2H5 NC3H7COCH2 NC3H7COCH3 NC3H7O NC3H7O2 NC3H7O2H NC4H9CHO NC4H9CO NC4H9COCH2 NC4H9COCH3 NC4KET12 NC4KET13 NC4KET14 NC4KET21 NC4KET23 NC4KET24 NC5H11CHO NC5H12 NC5KET12 NC5KET13 NC5KET14 NC5KET21 NC5KET23 NC5KET24 NC5KET32 NC6D1KET35 NC6D1KET46 NC6D1KET53 NC6D1KET64 NC6H14 NC6KET12 NC6KET13 NC6KET14 NC6KET24 NC7H16 NC7KET12 NC7KET13 NC7KET14 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET41 NC7KET42 NC7KET43 O O2 O2C2H4OH O2C5H10OH-1 O2C5H10OH-2 O2C6H12OH-1 O2C6H12OH-2 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 O2CH2OCH2O2H O2CHO OCHO OH PC2H4OH PC4H8OH PC4H9 PC4H9O PC4H9O2 PC4H9O2H SC2H4COC2H3 SC2H4OH SC3H5CHO SC4H9O2 SC4H9O2H T VTHF u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.068e-05 6.059 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps
plot_comparison(original_speeds_50atm, roaming10_speeds_50atm)
plt.savefig('flamespeed-heptane-10pc-50atm.pdf')
# See how much change when ALPHA = 0.05 (moderate?)
roaming05_speeds = find_speeds(alpha=0.05)
plot_comparison(original_speeds, roaming05_speeds)
plt.savefig('flamespeed-heptane-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')