import os
import cantera as ct
import numpy as np
%matplotlib inline
from matplotlib import pyplot as plt
import re
import scipy.interpolate
model_name = 'butanol'
isomer = 'n'
fuel = isomer+'c4h9oh'
cantera_file_name = model_name+'.original.cti'
cantera_files_directory = 'CanteraFiles'
cantera_file_path = os.path.join(cantera_files_directory,cantera_file_name)
print(cantera_file_path)
assert os.path.exists(cantera_file_path)
original = ct.Solution(cantera_file_path)
CanteraFiles/butanol.original.cti **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953
# Find the butanol isomers
for species in original.species():
if species.composition == {'C':4, 'H':10, 'O':1}:
print (species.name)
nc4h9oh sc4h9oh tc4h9oh ic4h9oh
phi = 1.0
temperature = 298 # K
pressure = 20. * 133.322 # 20 torr * (133.322 Pa/torr)
print "T = {} K".format(temperature)
print "P = {} Pa ({} torr)".format(pressure, pressure/133.322)
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 = 2666.44 Pa (20.0 torr) gas: temperature 298 K pressure 2666.44 Pa density 0.0326965 kg/m^3 mean mol. weight 30.3823 amu 1 kg 1 kmol ----------- ------------ enthalpy -3.0617e+05 -9.302e+06 J internal energy -3.8773e+05 -1.178e+07 J entropy 7756.6 2.357e+05 J/K Gibbs function -2.6177e+06 -7.953e+07 J heat capacity c_p 1050.1 3.19e+04 J/K heat capacity c_v 776.39 2.359e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.202977 0.213777 -29.9059 n2 0.763194 0.70369 -26.9531 nc4h9oh 0.0338295 0.0825329 -161.328 [ +428 minor] 0 0
# Domain width in metres
width = 0.05
# 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
flame.solve(loglevel=loglevel, auto=True)
Su0 = flame.u[0]
print("Flame Speed is: {:.2f} cm/s".format(Su0*100))
************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.531e-05 5.899 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002883 5.092 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.002189 4.231 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.009352 3.091 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 7 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh1-4o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3choococh3 ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2 ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2ch2ocho ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h8oh ic4h8oh-2o2 ic4h9o2 ic4h9o2h ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket23 nc4ket24 o o2 o2c2h4oh o2ch2cho o2ch2och2o2h o2cho oh pc2h4oh pc4h9o2 pc4h9o2h point 0 point 6 sc2h4oh sc3h5cho sc3h5co sc4h7oh-mooh-1o2 sc4h7oh-mooh-2o2 sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-m sc4h7oho3-m sc4h8oh-1o2 sc4h8oh-2o2 sc4h8oh-2o2h sc4h8oh-mo2 sc4h8oh-mo2h sc4h8ohm sc4h9 sc4h9o2 sc4h9o2h sc4h9oh sc4ohketm-2 tc3h6o2cho tc4h8oh-o2 tc4h9 tc4h9o2 tc4h9o2h u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002563 4.564 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.006568 3.126 Attempt Newton solution of steady-state problem... success. Problem solved on [17] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2ch2ocho ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8oh ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket23 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 pc4h9o2h point 1 point 12 sc2h4oh sc3h5cho sc3h5co sc4h7oh-mooh-1o2 sc4h7oh-mooh-2o2 sc4h7oho1-m sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h8oh-mo2h sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001139 4.703 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.00146 3.495 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 pc4h9o2h point 3 sc2h4oh sc3h5cho sc4h7oho1-m sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h8oh-mo2h sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [60] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 6 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4ohket1-2 c4ohket1-3 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h7oho2-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [104] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 9 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 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 to resolve T c2h c2h2 c2h3 c2h3cho c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4ohket1-2 c4ohket1-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket4-2 ch ch2 ch2(s) ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 point 9 sc2h4oh sc3h5cho sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [170] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 22 23 24 25 26 27 28 29 30 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 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 145 to resolve c2h c2h2 c2h3 c2h3cho c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-3 c3h6o1-2 c3h6ooh1-3o2 c3h8 c4h10 c4h2 c4h3-i c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h7oh-1ooh-2o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h8-1 c4h8-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket3-1 ch2 ch2(s) ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch4 h h2cc h2o2 hcco hccoh hco ho2 hoc3h6o2 hocho ic3h5oh ic3h6oh ic3h7 ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2c2h4oh o2ch2cho o2cho pc2h4oh pc4h9o2 point 145 point 95 sc4h8oh-mo2 sc4h9 sc4h9o2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [277] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 21 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 239 to resolve c2h5coch3 c3h5-a c3h5oh c4h6 c4h71-3 c4h7oh1-3 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4ohket1-3 c4ohket3-1 ch2co ch2ocho ch3cho ch3coch3 nc3h7 nc3h7o2 point 21 point 239 sc4h9o2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [339] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 56.92 cm/s
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')
i_h2 = original.species_index('h2')
i_o2 = original.species_index('o2')
i_co = original.species_index('co')
# Extract concentration data
X_fuel = flame.X[i_fuel]
X_co2 = flame.X[i_co2]
X_h2o = flame.X[i_h2o]
X_h2 = flame.X[i_h2]
X_o2 = flame.X[i_o2]
X_co = flame.X[i_co]
plt.figure()
plt.plot(flame.grid*100, X_fuel, '-o', label=isomer+r'-$C_{4}H_{9}OH$')
plt.plot(flame.grid*100, X_co2, '-s', label=r'$CO_{2}$')
plt.plot(flame.grid*100, X_h2o, '-<', label=r'$H_{2}O$')
plt.plot(flame.grid*100, X_h2, '-o', label=r'$H_{2}$')
plt.plot(flame.grid*100, X_o2, '-s', label=r'$O_{2}$')
plt.plot(flame.grid*100, X_co, '-<', label=r'$CO$')
plt.legend(loc=2)
plt.xlabel('Distance (cm)')
plt.ylabel('MoleFractions');
plt.figure(figsize=(8,8,))
plt.plot(flame.grid*100, X_fuel, label=isomer+r'-$C_{4}H_{9}OH$')
plt.plot(flame.grid*100, X_co2, label=r'$CO_{2}$')
plt.plot(flame.grid*100, X_h2o, label=r'$H_{2}O$')
plt.plot(flame.grid*100, X_h2, label=r'$H_{2}$')
plt.plot(flame.grid*100, X_o2, label=r'$O_{2}$')
plt.plot(flame.grid*100, X_co, label=r'$CO$')
plt.legend(loc='best')
plt.xlabel('Distance (cm)')
plt.ylabel('MoleFractions');
20. * 133.322
2666.44
def calculate_flame(cantera_file_path,
phi=1.0,
temperature=298.,
pressure=2666.44, # 20 torr
fuel = 'nc4h9oh',):
"""Calculate the flame profiles. Returns the flame"""
print "T = {} K".format(temperature)
print "P = {} Pa ({} torr)".format(pressure, pressure/133.322)
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)
flame.solve(loglevel=loglevel, auto=True) # or loglevel=0 for quieter
Su0 = flame.u[0]
print("Flame Speed is: {:.2f} cm/s with roaming".format(Su0*100))
return flame
cantera_file_name = model_name+'.original.cti'
cantera_files_directory = 'CanteraFiles'
cantera_file_path = os.path.join(cantera_files_directory,cantera_file_name)
print(cantera_file_path)
assert os.path.exists(cantera_file_path)
CanteraFiles/butanol.original.cti
original_flame = calculate_flame(cantera_file_path,
phi=1,
temperature=298.,
pressure=2666.44,
fuel = 'nc4h9oh',)
T = 298.0 K P = 2666.44 Pa (20.0 torr) **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 298 K pressure 2666.44 Pa density 0.0326965 kg/m^3 mean mol. weight 30.3823 amu 1 kg 1 kmol ----------- ------------ enthalpy -3.0617e+05 -9.302e+06 J internal energy -3.8773e+05 -1.178e+07 J entropy 7756.6 2.357e+05 J/K Gibbs function -2.6177e+06 -7.953e+07 J heat capacity c_p 1050.1 3.19e+04 J/K heat capacity c_v 776.39 2.359e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.202977 0.213777 -29.9059 n2 0.763194 0.70369 -26.9531 nc4h9oh 0.0338295 0.0825329 -161.328 [ +428 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.531e-05 5.899 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002883 5.092 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.002189 4.231 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.009352 3.091 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 7 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh1-4o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3choococh3 ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2 ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2ch2ocho ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h8oh ic4h8oh-2o2 ic4h9o2 ic4h9o2h ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket23 nc4ket24 o o2 o2c2h4oh o2ch2cho o2ch2och2o2h o2cho oh pc2h4oh pc4h9o2 pc4h9o2h point 0 point 6 sc2h4oh sc3h5cho sc3h5co sc4h7oh-mooh-1o2 sc4h7oh-mooh-2o2 sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-m sc4h7oho3-m sc4h8oh-1o2 sc4h8oh-2o2 sc4h8oh-2o2h sc4h8oh-mo2 sc4h8oh-mo2h sc4h8ohm sc4h9 sc4h9o2 sc4h9o2h sc4h9oh sc4ohketm-2 tc3h6o2cho tc4h8oh-o2 tc4h9 tc4h9o2 tc4h9o2h u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002563 4.564 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.006568 3.126 Attempt Newton solution of steady-state problem... success. Problem solved on [17] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2ch2ocho ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8oh ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket23 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 pc4h9o2h point 1 point 12 sc2h4oh sc3h5cho sc3h5co sc4h7oh-mooh-1o2 sc4h7oh-mooh-2o2 sc4h7oho1-m sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h8oh-mo2h sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001139 4.703 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.00146 3.495 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 pc4h9o2h point 3 sc2h4oh sc3h5cho sc4h7oho1-m sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h8oh-mo2h sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [60] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 6 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4ohket1-2 c4ohket1-3 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h7oho2-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [104] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 9 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 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 to resolve T c2h c2h2 c2h3 c2h3cho c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4ohket1-2 c4ohket1-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket4-2 ch ch2 ch2(s) ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 point 9 sc2h4oh sc3h5cho sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [170] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 22 23 24 25 26 27 28 29 30 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 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 145 to resolve c2h c2h2 c2h3 c2h3cho c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-3 c3h6o1-2 c3h6ooh1-3o2 c3h8 c4h10 c4h2 c4h3-i c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h7oh-1ooh-2o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h8-1 c4h8-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket3-1 ch2 ch2(s) ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch4 h h2cc h2o2 hcco hccoh hco ho2 hoc3h6o2 hocho ic3h5oh ic3h6oh ic3h7 ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2c2h4oh o2ch2cho o2cho pc2h4oh pc4h9o2 point 145 point 95 sc4h8oh-mo2 sc4h9 sc4h9o2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [277] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 21 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 239 to resolve c2h5coch3 c3h5-a c3h5oh c4h6 c4h71-3 c4h7oh1-3 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4ohket1-3 c4ohket3-1 ch2co ch2ocho ch3cho ch3coch3 nc3h7 nc3h7o2 point 21 point 239 sc4h9o2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [339] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 56.92 cm/s with roaming
from collections import namedtuple
Species = namedtuple('Species', ['name','index','label','color'])
components = [
Species(fuel, 0, isomer+r'-$C_{4}H_{9}OH$', 'k'),
Species('o2', 0, r'$O_{2}$', 'r'),
Species('co2', 0, r'$CO_{2}$', 'g'),
Species('h2o', 0, r'$H_{2}O$', 'b'),
Species('h2', 0, r'$H_{2}$', 'y'),
Species('co', 0, r'$CO$', 'c'),
]
components = [ s._replace(index=original.species_index(s.name)) for s in components]
components
[Species(name='nc4h9oh', index=253, label='n-$C_{4}H_{9}OH$', color='k'), Species(name='o2', index=3, label='$O_{2}$', color='r'), Species(name='co2', index=12, label='$CO_{2}$', color='g'), Species(name='h2o', index=6, label='$H_{2}O$', color='b'), Species(name='h2', index=1, label='$H_{2}$', color='y'), Species(name='co', index=11, label='$CO$', color='c')]
plt.figure(figsize=(8,8,))
for s in components:
x = flame.grid*100
y = flame.X[s.index]
plt.plot(x,
y,
label=s.label,
color=s.color,
)
plt.text(x[-1],
y[-1] + 0.002,
s.label,
horizontalalignment='right',
color=s.color, )
labelx = x[np.argmax(y)]
if labelx<0.9*max(x):
plt.text(labelx,
max(y) + 0.002,
s.label,
horizontalalignment='left' if labelx<0.1*max(x) else 'center',
color=s.color, )
# plt.legend(loc='best', frameon=False)
plt.xlabel('Distance (cm)')
plt.ylabel('MoleFractions');
def get_profile(alpha=0.1):
"""
For the given alpha, calculate the flame profiles, return the flame
"""
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+'.temprorary.cti')
with open(temp_file_path,'w') as output_file:
output_file.write(cti_def)
flame = calculate_flame(temp_file_path)
return flame
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
roaming0_flame = get_profile(alpha=0.0)
ALPHA = 0.000000 T = 298.0 K P = 2666.44 Pa (20.0 torr) **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 298 K pressure 2666.44 Pa density 0.0326965 kg/m^3 mean mol. weight 30.3823 amu 1 kg 1 kmol ----------- ------------ enthalpy -3.0617e+05 -9.302e+06 J internal energy -3.8773e+05 -1.178e+07 J entropy 7756.6 2.357e+05 J/K Gibbs function -2.6177e+06 -7.953e+07 J heat capacity c_p 1050.1 3.19e+04 J/K heat capacity c_v 776.39 2.359e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.202977 0.213777 -29.9059 n2 0.763194 0.70369 -26.9531 nc4h9oh 0.0338295 0.0825329 -161.328 [ +440 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.695e-05 5.809 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0004325 4.928 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0004105 4.707 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002923 4.569 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 7 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh1-4o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3choococh3 ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2 ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2ch2ocho ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h8oh ic4h8oh-2o2 ic4h9o2 ic4h9o2h ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket23 nc4ket24 o o2 o2c2h4oh o2ch2cho o2ch2och2o2h o2cho oh pc2h4oh pc4h9o2 pc4h9o2h point 0 point 6 sc2h4oh sc3h5cho sc3h5co sc4h7oh-mooh-1o2 sc4h7oh-mooh-2o2 sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-m sc4h7oho3-m sc4h8oh-1o2 sc4h8oh-2o2 sc4h8oh-2o2h sc4h8oh-mo2 sc4h8oh-mo2h sc4h8ohm sc4h9 sc4h9o2 sc4h9o2h sc4h9oh sc4ohketm-2 tc3h6o2cho tc4h8oh-o2 tc4h9 tc4h9o2 tc4h9o2h u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001281 4.841 Attempt Newton solution of steady-state problem... success. Problem solved on [17] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-1 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2ch2ocho ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8oh ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket23 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 pc4h9o2h point 1 point 12 sc2h4oh sc3h5cho sc3h5co sc4h7oh-mooh-1o2 sc4h7oh-mooh-2o2 sc4h7oho1-m sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h8oh-mo2h sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 4.271e-05 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 pc4h9o2h point 3 sc2h4oh sc3h5cho sc4h7oho1-m sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h8oh-mo2h sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [60] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 6 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 to resolve T ac3h5ooh c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4ohket1-2 c4ohket1-3 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h7oho2-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 8.543e-05 4.083 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 9 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 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 to resolve T c2h c2h2 c2h3 c2h3cho c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4ohket1-2 c4ohket1-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket4-2 ch ch2 ch2(s) ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoc3h6o2 hoch2cho hocho ic3h5ch2oh ic3h5cho ic3h5oh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 point 9 sc2h4oh sc3h5cho sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002563 3.558 Attempt Newton solution of steady-state problem... success. Problem solved on [170] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 22 23 24 25 26 27 28 29 30 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 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 145 to resolve c2h c2h2 c2h3 c2h3cho c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-3 c3h6o1-2 c3h6ooh1-3o2 c3h8 c4h10 c4h2 c4h3-i c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h7oh-1ooh-2o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h8-1 c4h8-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket3-1 ch2 ch2(s) ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch4 h h2cc h2o2 hcco hccoh hco ho2 hoc3h6o2 hocho ic3h5oh ic3h6oh ic3h7 ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2c2h4oh o2ch2cho o2cho pc2h4oh pc4h9o2 point 145 point 95 sc4h8oh-mo2 sc4h9 sc4h9o2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [277] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 21 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 239 to resolve c2h5coch3 c3h5-a c3h5oh c4h6 c4h71-3 c4h7oh1-3 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4ohket1-3 c4ohket3-1 ch2co ch2ocho ch3cho ch3coch3 nc3h7 nc3h7o2 point 21 point 239 sc4h9o2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [339] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 56.92 cm/s with roaming
def plot_comparison(original_flame, roaming_flame):
from matplotlib import gridspec, ticker
plt.figure(figsize=(6,7))
gs = gridspec.GridSpec(2, 1,height_ratios=[2, 1])
ax0 = plt.subplot(gs[0])
plt.xlabel('Distance (cm)')
plt.ylabel('Mole Fractions');
for s in components:
x = original_flame.grid*100
y = original_flame.X[s.index]
ax0.plot(x,
y,
label=s.label,
color=s.color,
)
ax0.text(x[-1],
y[-1] + 0.002,
s.label,
horizontalalignment='right',
color=s.color, )
labelx = x[np.argmax(y)]
if labelx<0.9*max(x):
ax0.text(labelx,
max(y) + 0.002,
s.label,
horizontalalignment='left' if labelx<0.1*max(x) else 'center',
color=s.color, )
# Roaming
ax0.plot(roaming_flame.grid*100,
roaming_flame.X[s.index],
label=s.label,
color=s.color,
linestyle=':'
)
ax1 = plt.subplot(gs[1])
for s in components:
x = original_flame.grid*100
y_old = original_flame.X[s.index]
spline_tck = scipy.interpolate.splrep(roaming_flame.grid*100, roaming_flame.X[s.index], s=0)
y_new = scipy.interpolate.splev(x, spline_tck, der=0)
change = (y_new-y_old)*1e6
ax1.plot(x,
change,
label=s.label,
color=s.color,
linestyle=':'
)
plt.ylabel('Difference (ppm)')
plt.axhline(y=0, color='k', linewidth=1)
plot_comparison(original_flame, roaming0_flame)
# See how much change when ALPHA = 0.05 (moderate?)
roaming05_flame = get_profile(alpha=0.05)
ALPHA = 0.050000 T = 298.0 K P = 2666.44 Pa (20.0 torr) **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 298 K pressure 2666.44 Pa density 0.0326965 kg/m^3 mean mol. weight 30.3823 amu 1 kg 1 kmol ----------- ------------ enthalpy -3.0617e+05 -9.302e+06 J internal energy -3.8773e+05 -1.178e+07 J entropy 7756.6 2.357e+05 J/K Gibbs function -2.6177e+06 -7.953e+07 J heat capacity c_p 1050.1 3.19e+04 J/K heat capacity c_v 776.39 2.359e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.202977 0.213777 -29.9059 n2 0.763194 0.70369 -26.9531 nc4h9oh 0.0338295 0.0825329 -161.328 [ +440 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.502e-06 6.454 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 2.566e-05 5.928 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001299 5.391 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0004384 4.829 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0004161 4.37 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.00474 3.536 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 7 to resolve T ac3h5ooh but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh1-4o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3choococh3 ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2 ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2ch2ocho ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al hydroxybutanal ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h8oh ic4h8oh-2o2 ic4h9o2 ic4h9o2h ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket23 nc4ket24 o o2 o2c2h4oh o2ch2cho o2ch2och2o2h o2cho oh pc2h4oh pc4h9o2 pc4h9o2h point 0 point 6 sc2h4oh sc3h5cho sc3h5co sc4h7oh-mooh-1o2 sc4h7oh-mooh-2o2 sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-m sc4h7oho3-m sc4h8oh-1o2 sc4h8oh-2o2 sc4h8oh-2o2h sc4h8oh-mo2 sc4h8oh-mo2h sc4h8ohm sc4h9 sc4h9o2 sc4h9o2h sc4h9oh sc4ohketm-2 tc3h6o2cho tc4h8oh-o2 tc4h9 tc4h9o2 tc4h9o2h u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002563 4.564 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.006568 3.117 Attempt Newton solution of steady-state problem... success. Problem solved on [17] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 to resolve T ac3h5ooh but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2ch2ocho ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8oh ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket23 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 pc4h9o2h point 1 point 12 sc2h4oh sc3h5cho sc3h5co sc4h7oh-mooh-1o2 sc4h7oh-mooh-2o2 sc4h7oho1-m sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h8oh-mo2h sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0001709 4.625 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0005767 3.589 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 to resolve T ac3h5ooh but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc3h6o2 hoch2cho hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 pc4h9o2h point 3 sc2h4oh sc3h5cho sc4h7oho1-m sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h8oh-mo2h sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [60] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 6 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 to resolve T ac3h5ooh but1yne butanoicacid c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4ohket1-2 c4ohket1-3 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc3h6o2 hoch2cho hocho hydroxybutan2one hydroxybutan3one ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h7oho2-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [104] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 9 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 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 to resolve T c2h c2h2 c2h3 c2h3cho c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4ohket1-2 c4ohket1-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket4-2 ch ch2 ch2(s) ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoc3h6o2 hoch2cho hocho hydroxybutan2one hydroxybutan3one ic3h5ch2oh ic3h5cho ic3h5oh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 point 9 sc2h4oh sc3h5cho sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [170] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 22 23 24 25 26 27 28 29 30 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 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 145 to resolve c2h c2h2 c2h3 c2h3cho c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-3 c3h6o1-2 c3h6ooh1-3o2 c3h8 c3ket13 c4h10 c4h2 c4h3-i c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h7oh-1ooh-2o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h8-1 c4h8-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket3-1 ch2 ch2(s) ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch4 h h2cc h2o2 hcco hccoh hco ho2 hoc3h6o2 hocho ic3h5oh ic3h6oh ic3h7 ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2c2h4oh o2ch2cho o2cho pc2h4oh pc4h9o2 point 145 point 95 sc4h8oh-mo2 sc4h9 sc4h9o2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.375e-05 3.535 Attempt Newton solution of steady-state problem... success. Problem solved on [278] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 21 43 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 240 to resolve c2h5coch3 c3h5-a c3h5oh c4h6 c4h71-3 c4h7oh1-3 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4ohket1-3 c4ohket3-1 ch2co ch2ocho ch3cho ch3coch3 nc3h7 nc3h7o2 point 21 point 240 point 43 sc4h9o2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [341] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 56.92 cm/s with roaming
plot_comparison(original_flame, roaming05_flame)
# See how much change when ALPHA = 0.1 (reasonable upper limit)
roaming1_flame = get_profile(alpha=0.1)
ALPHA = 0.100000 T = 298.0 K P = 2666.44 Pa (20.0 torr) **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 298 K pressure 2666.44 Pa density 0.0326965 kg/m^3 mean mol. weight 30.3823 amu 1 kg 1 kmol ----------- ------------ enthalpy -3.0617e+05 -9.302e+06 J internal energy -3.8773e+05 -1.178e+07 J entropy 7756.6 2.357e+05 J/K Gibbs function -2.6177e+06 -7.953e+07 J heat capacity c_p 1050.1 3.19e+04 J/K heat capacity c_v 776.39 2.359e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.202977 0.213777 -29.9059 n2 0.763194 0.70369 -26.9531 nc4h9oh 0.0338295 0.0825329 -161.328 [ +440 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 1.502e-06 6.453 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 3.849e-05 5.948 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002923 5.053 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0003699 4.79 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 6.583e-05 4.305 Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. grid refinement disabled. ******************** Solving with grid refinement enabled ******************** .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [9] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 7 to resolve T ac3h5ooh but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh1-4o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3choococh3 ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2 ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2ch2ocho ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al hydroxybutanal ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8o ic4h8oh ic4h8oh-2o2 ic4h9o2 ic4h9o2h ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket23 nc4ket24 o o2 o2c2h4oh o2ch2cho o2ch2och2o2h o2cho oh pc2h4oh pc4h9o2 pc4h9o2h point 0 point 6 sc2h4oh sc3h5cho sc3h5co sc4h7oh-mooh-1o2 sc4h7oh-mooh-2o2 sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-m sc4h7oho3-m sc4h8oh-1o2 sc4h8oh-2o2 sc4h8oh-2o2h sc4h8oh-mo2 sc4h8oh-mo2h sc4h8ohm sc4h9 sc4h9o2 sc4h9o2h sc4h9oh sc4ohketm-2 tc3h6o2cho tc4h8oh-o2 tc4h9 tc4h9o2 tc4h9o2h u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002563 4.564 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.006568 3.117 Attempt Newton solution of steady-state problem... success. Problem solved on [17] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 to resolve T ac3h5ooh but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2ch2ocho ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8oh ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket23 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 pc4h9o2h point 1 point 12 sc2h4oh sc3h5cho sc3h5co sc4h7oh-mooh-1o2 sc4h7oh-mooh-2o2 sc4h7oho1-m sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h8oh-mo2h sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 8.543e-05 4.692 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.406e-05 4.249 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.001386 3.537 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 to resolve T ac3h5ooh but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc3h6o2 hoch2cho hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 pc4h9o2h point 3 sc2h4oh sc3h5cho sc4h7oho1-m sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h8oh-mo2h sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [60] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 6 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 to resolve T ac3h5ooh but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4ohket1-2 c4ohket1-3 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc3h6o2 hoch2cho hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h7oho2-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [104] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 9 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 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 to resolve T but1yne butanoicacid c2h c2h2 c2h3 c2h3cho c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4ohket1-2 c4ohket1-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket4-2 ch ch2 ch2(s) ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoc3h6o2 hoch2cho hocho hydroxybutan2one hydroxybutan3one ic3h5ch2oh ic3h5cho ic3h5oh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 point 9 sc2h4oh sc3h5cho sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [170] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 22 23 24 25 26 27 28 29 30 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 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 145 to resolve c2h c2h2 c2h3 c2h3cho c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-3 c3h6o1-2 c3h6ooh1-3o2 c3h8 c3ket13 c4h10 c4h2 c4h3-i c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h7oh-1ooh-2o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h8-1 c4h8-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket3-1 ch2 ch2(s) ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch4 h h2cc h2o2 hcco hccoh hco ho2 hoc3h6o2 hocho ic3h5oh ic3h6oh ic3h7 ic3h7o2 ic4h10 ic4h7 ic4h7oh ic4h8 nc3h7 nc3h7cho nc3h7o2 nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2c2h4oh o2ch2cho o2cho pc2h4oh pc4h9o2 point 145 point 95 sc2h4oh sc4h8oh-mo2 sc4h9 sc4h9o2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [277] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 21 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 239 to resolve c2h5coch3 c3h5-a c3h5oh c4h6 c4h71-3 c4h7oh1-3 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4ohket1-3 c4ohket3-1 ch2co ch2ocho ch3cho ch3coch3 nc3h7 nc3h7o2 point 21 point 239 sc4h9o2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [339] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 56.94 cm/s with roaming
plot_comparison(original_flame, roaming1_flame)
# See how much change when ALPHA = 0.9 (crazy extreme)
roaming9_flame = get_profile(alpha=0.9)
ALPHA = 0.900000 T = 298.0 K P = 2666.44 Pa (20.0 torr) **** WARNING **** For species oh*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 53.6206 Value computed using high-temperature polynomial: 53.5842 **** WARNING **** For species ch3o2, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 11.5313 Value computed using high-temperature polynomial: 11.5482 **** WARNING **** For species ch*, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 107.505 Value computed using high-temperature polynomial: 107.348 **** WARNING **** For species c2h2oh, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 12.2546 Value computed using high-temperature polynomial: 12.2718 **** WARNING **** For species ch2co, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 10.0876 Value computed using high-temperature polynomial: 10.1013 **** WARNING **** For species c4h612, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 20.128 Value computed using high-temperature polynomial: 20.1809 **** WARNING **** For species ch3chchco, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch3chchco, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species ch2chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 15.6564 Value computed using high-temperature polynomial: 16.4989 **** WARNING **** For species ch2chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 54.1203 Value computed using high-temperature polynomial: 56.1447 **** WARNING **** For species c2h3choch2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 13.1975 Value computed using high-temperature polynomial: 13.0095 **** WARNING **** For species c2h3choch2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 55.5755 Value computed using high-temperature polynomial: 53.053 **** WARNING **** For species c4h5-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 47.6524 Value computed using high-temperature polynomial: 48.4362 **** WARNING **** For species c4h5-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 52.4292 Value computed using high-temperature polynomial: 54.3208 **** WARNING **** For species c4h6-2, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: 28.0724 Value computed using high-temperature polynomial: 28.6029 **** WARNING **** For species c4h6-2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 50.2514 Value computed using high-temperature polynomial: 51.5152 **** WARNING **** For species ch3chchcho, discontinuity in cp/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 22.4214 Value computed using high-temperature polynomial: 22.3333 **** WARNING **** For species ch3chchcho, discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -0.875531 Value computed using high-temperature polynomial: -0.7953 **** WARNING **** For species ch3chchcho, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 59.1945 Value computed using high-temperature polynomial: 62.4953 gas: temperature 298 K pressure 2666.44 Pa density 0.0326965 kg/m^3 mean mol. weight 30.3823 amu 1 kg 1 kmol ----------- ------------ enthalpy -3.0617e+05 -9.302e+06 J internal energy -3.8773e+05 -1.178e+07 J entropy 7756.6 2.357e+05 J/K Gibbs function -2.6177e+06 -7.953e+07 J heat capacity c_p 1050.1 3.19e+04 J/K heat capacity c_v 776.39 2.359e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ o2 0.202977 0.213777 -29.9059 n2 0.763194 0.70369 -26.9531 nc4h9oh 0.0338295 0.0825329 -161.328 [ +440 minor] 0 0 ************ Solving on 8 point grid with energy equation enabled ************ .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 5.695e-05 5.819 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0003244 4.873 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.001642 4.439 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 Acethoin T ac3h5ooh but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh1-4o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3choococh3 ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2ch2ocho ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al hydroxybutanal ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h6oh ic4h7 ic4h7oh ic4h8 ic4h8oh ic4h9o2 ic4h9o2h ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket23 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 pc4h9o2h point 0 point 6 sc2h4oh sc3h5cho sc3h5co sc4h7oh-mooh-1o2 sc4h7oh-mooh-2o2 sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-m sc4h7oho3-m sc4h8oh-1o2 sc4h8oh-2o2 sc4h8oh-2o2h sc4h8oh-mo2 sc4h8oh-mo2h sc4h8ohm sc4h9 sc4h9o2 sc4h9o2h sc4h9oh sc4ohketm-2 tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.0002563 4.659 Attempt Newton solution of steady-state problem... failure. Take 10 timesteps 0.006568 3.16 Attempt Newton solution of steady-state problem... success. Problem solved on [17] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 to resolve T ac3h5ooh but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3choch2 c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4h8ooh2-4o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc2h4cho hoc3h6o2 hoch2cho hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al hydroxybutanal ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket23 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 pc4h9o2h point 1 point 12 sc2h4oh sc3h5cho sc3h5co sc4h7oh-mooh-1o2 sc4h7oh-mooh-2o2 sc4h7oho1-m sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h8oh-mo2h sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [33] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 to resolve T ac3h5ooh but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h3-n c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6o25 c4h6oh1-13 c4h6oh1-32 c4h71-2 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 cc3h4 ch ch2 ch2(s) ch2ch2cho ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc3h6o2 hoch2cho hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al hydroxybutanal ic3h5ch2oh ic3h5cho ic3h5oh ic3h6choh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 ic4h9o2 ic4h9oh n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 pc4h9o2h point 3 sc2h4oh sc3h5cho sc4h7oho1-m sc4h7oho2-m sc4h7oho3-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h8oh-mo2h sc4h9 sc4h9o2 sc4h9o2h sc4h9oh tc4h9 tc4h9o2 u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [60] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 6 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 to resolve T ac3h5ooh but1yne butanoicacid butatriene c c2h c2h2 c2h2oh c2h3 c2h3cho c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-1 c3h6cho-2 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h4 c4h4o c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8o1-3 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4ohket1-2 c4ohket1-3 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-2 ch ch2 ch2(s) ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3co3h ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och2o2 ch3och3 ch3ocho ch3oh ch4 co co2 h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 ho2cho hoc3h6o2 hoch2cho hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5cho ic3h5oh ic3h6co ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket24 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 sc2h4oh sc3h5cho sc4h7oho2-m sc4h8oh-2o2 sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h sc4h9oh 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 9 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 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 to resolve T but1yne butanoicacid butatriene c2h c2h2 c2h3 c2h3cho c2h3co c2h3coch3 c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-3 c3h6o1-2 c3h6o1-3 c3h6oh c3h6oh-1 c3h6oh-2 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h8 c3ket12 c3ket13 c3ket21 c4h10 c4h2 c4h3-i c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6o23 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h71-4 c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oh2-2 c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h8-1 c4h8-2 c4h8o1-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4 c4h8oh-4o2 c4h8oh-4o2h c4h8ooh1-3o2 c4ohket1-2 c4ohket1-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket4-2 ch ch2 ch2(s) ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3och3 ch3ocho ch3oh ch4 co h h2 h2c4o h2cc h2o h2o2 hcco hccoh hco hcoh ho2 hoc3h6o2 hoch2cho hocho hydroxybutan2one hydroxybutan3one hydroxybutan4al ic3h5ch2oh ic3h5oh ic3h6oh ic3h7 ic3h7cho ic3h7o2 ic3h7o2h ic4h10 ic4h7 ic4h7oh ic4h8 n2 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 nc4ket21 o o2 o2c2h4oh o2ch2cho o2cho oh pc2h4oh pc4h9o2 point 9 sc2h4oh sc3h5cho sc4h8oh-mo2 sc4h9 sc4h9o2 sc4h9o2h u ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [170] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 22 23 24 25 26 27 28 29 30 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 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 128 129 130 131 145 to resolve but1yne butanoicacid c2h c2h2 c2h3 c2h3cho c2h3oh c2h4 c2h4o1-2 c2h5 c2h5chco c2h5cho c2h5coch3 c2h5oh c2h6 c3h3 c3h4-a c3h4-p c3h5-a c3h5-s c3h5-t c3h5o c3h5oh c3h6 c3h6cho-3 c3h6o1-2 c3h6oh c3h6oh-2 c3h6ooh1-3o2 c3h8 c3ket13 c4h10 c4h2 c4h3-i c4h4 c4h5-2 c4h5-i c4h5-n c4h5oh-13 c4h6 c4h6-2 c4h612 c4h6oh1-13 c4h6oh1-32 c4h71-3 c4h7oh-1ooh-2o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 c4h7oh1-1 c4h7oh1-2 c4h7oh1-3 c4h7oh1-4 c4h7oh2-1 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h8-1 c4h8-2 c4h8oh-1 c4h8oh-1o2 c4h8oh-1o2h c4h8oh-2 c4h8oh-2o2 c4h8oh-2o2h c4h8oh-3 c4h8oh-3o2 c4h8oh-3o2h c4h8oh-4o2 c4h8oh-4o2h c4ohket1-2 c4ohket1-3 c4ohket2-4 c4ohket3-1 ch2 ch2(s) ch2cho ch2co ch2o ch2ocho ch2oh ch3 ch3chchcho ch3chchoh ch3chco ch3cho ch3co ch3co3 ch3coch2 ch3coch2o2 ch3coch3 ch3o ch3o2 ch3o2h ch3ocho ch4 h h2cc h2o2 hcco hccoh hco ho2 hoc3h6o2 hocho hydroxybutan2one hydroxybutan3one ic3h5oh ic3h6oh ic3h7 ic3h7o2 ic4h10 ic4h8 nc3h7 nc3h7cho nc3h7o2 nc3h7o2h nc4h9oh nc4ket12 nc4ket13 nc4ket14 o o2c2h4oh o2ch2cho o2cho pc2h4oh pc4h9o2 point 145 point 95 sc4h8oh-mo2 sc4h9 sc4h9o2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [276] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 21 43 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 228 to resolve c2h c2h5coch3 c2h5oh c3h5-a c3h5oh c4h6 c4h71-3 c4h7oh-2ooh-3o2 c4h7oh2-1 c4h8oh-2 c4h8oh-2o2 c4h8oh-3 c4h8oh-3o2 c4ohket1-3 c4ohket3-1 ch2co ch2ocho ch3cho ch3coch3 nc3h7 nc3h7o2 point 21 point 228 point 43 sc4h9o2 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [341] point grid(s). .............................................................................. ############################################################################## Refining grid in flame. New points inserted after grid points 253 to resolve point 253 ############################################################################## .............................................................................. Attempt Newton solution of steady-state problem... success. Problem solved on [342] point grid(s). .............................................................................. no new points needed in flame Flame Speed is: 57.36 cm/s with roaming
plot_comparison(original_flame, roaming9_flame)
Try a comparison plot showing the $x$ axis displacement, i.e. divide the mole fraction displacement by the slope at that point. Should show if the the flame front is shifted left (+) or right (-).
def plot_comparison(original_flame, roaming_flame):
from matplotlib import gridspec, ticker
plt.figure(figsize=(6,7))
gs = gridspec.GridSpec(2, 1,height_ratios=[2, 1])
ax0 = plt.subplot(gs[0])
plt.xlabel('Distance (cm)')
plt.ylabel('Mole Fractions');
for s in components:
x = original_flame.grid*100
y = original_flame.X[s.index]
ax0.plot(x,
y,
label=s.label,
color=s.color,
)
ax0.text(x[-1],
y[-1] + 0.002,
s.label,
horizontalalignment='right',
color=s.color, )
labelx = x[np.argmax(y)]
if labelx<0.9*max(x):
ax0.text(labelx,
max(y) + 0.002,
s.label,
horizontalalignment='left' if labelx<0.1*max(x) else 'center',
color=s.color, )
# Roaming
ax0.plot(roaming_flame.grid*100,
roaming_flame.X[s.index],
label=s.label,
color=s.color,
linestyle=':'
)
ax1 = plt.subplot(gs[1])
for s in components:
x = original_flame.grid*100.
y_old = original_flame.X[s.index]
spline_tck = scipy.interpolate.splrep(roaming_flame.grid*100., roaming_flame.X[s.index], s=0)
y_new = scipy.interpolate.splev(x, spline_tck, der=0)
deriv = scipy.interpolate.splev(x, spline_tck, der=1)
change = (y_new-y_old)/deriv * 10.0e3
change *= 1./(abs(deriv) > 1e-2)
ax1.plot(x,
change,
label=s.label,
color=s.color,
linestyle=':'
)
plt.ylabel(r'$x$ shift ($\mu$m)')
#plt.ylim(-5,5)
plt.xlim(ax0.get_xlim())
plt.axhline(y=0, color='k', linewidth=1)
plot_comparison(original_flame, roaming1_flame)
/Users/rwest/anaconda/lib/python2.7/site-packages/ipykernel/__main__.py:50: RuntimeWarning: divide by zero encountered in divide