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Prager error correction

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This commit is contained in:
Yeongdo Park 2019-02-19 15:09:17 -05:00
parent 16b9affe04
commit 776aaddaf1
6 changed files with 2321 additions and 2220 deletions
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GRI30-Prager/grimech30.cti
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@ -19,7 +19,7 @@ ideal_gas(name='gas',
HCNN HCNO HOCN HNCO NCO N2 AR
C3H7 C3H8 CH2CHO CH3CHO HCO+ H3O+ E-
C2H3O+ CH5O+ O2- OH- CO3- CHO2- O-
CH3CO CHO3-""",
CH3CO CHO3- C2H5OH""",
reactions='all',
transport='Mix',
initial_state=state(temperature=300.0, pressure=OneAtm))
@ -172,7 +172,7 @@ species(name=u'C',
note=u'L11/88')
species(name=u'CH',
atoms='H:1 C:1',
atoms='C:1 H:1',
thermo=(NASA([200.00, 1000.00],
[ 3.48981665E+00, 3.23835541E-04, -1.68899065E-06,
3.16217327E-09, -1.40609067E-12, 7.07972934E+04,
@ -187,7 +187,7 @@ species(name=u'CH',
note=u'TPIS79')
species(name=u'CH2',
atoms='H:2 C:1',
atoms='C:1 H:2',
thermo=(NASA([200.00, 1000.00],
[ 3.76267867E+00, 9.68872143E-04, 2.79489841E-06,
-3.85091153E-09, 1.68741719E-12, 4.60040401E+04,
@ -202,7 +202,7 @@ species(name=u'CH2',
note=u'LS/93')
species(name=u'CH2(S)',
atoms='H:2 C:1',
atoms='C:1 H:2',
thermo=(NASA([200.00, 1000.00],
[ 4.19860411E+00, -2.36661419E-03, 8.23296220E-06,
-6.68815981E-09, 1.94314737E-12, 5.04968163E+04,
@ -217,7 +217,7 @@ species(name=u'CH2(S)',
note=u'LS/93')
species(name=u'CH3',
atoms='H:3 C:1',
atoms='C:1 H:3',
thermo=(NASA([200.00, 1000.00],
[ 3.67359040E+00, 2.01095175E-03, 5.73021856E-06,
-6.87117425E-09, 2.54385734E-12, 1.64449988E+04,
@ -232,7 +232,7 @@ species(name=u'CH3',
note=u'L11/89')
species(name=u'CH4',
atoms='H:4 C:1',
atoms='C:1 H:4',
thermo=(NASA([200.00, 1000.00],
[ 5.14987613E+00, -1.36709788E-02, 4.91800599E-05,
-4.84743026E-08, 1.66693956E-11, -1.02466476E+04,
@ -283,7 +283,7 @@ species(name=u'CO2',
note=u'L7/88')
species(name=u'HCO',
atoms='H:1 C:1 O:1',
atoms='C:1 H:1 O:1',
thermo=(NASA([200.00, 1000.00],
[ 4.22118584E+00, -3.24392532E-03, 1.37799446E-05,
-1.33144093E-08, 4.33768865E-12, 3.83956496E+03,
@ -298,7 +298,7 @@ species(name=u'HCO',
note=u'L12/89')
species(name=u'CH2O',
atoms='H:2 C:1 O:1',
atoms='C:1 H:2 O:1',
thermo=(NASA([200.00, 1000.00],
[ 4.79372315E+00, -9.90833369E-03, 3.73220008E-05,
-3.79285261E-08, 1.31772652E-11, -1.43089567E+04,
@ -314,7 +314,7 @@ species(name=u'CH2O',
note=u'L8/88')
species(name=u'CH2OH',
atoms='H:3 C:1 O:1',
atoms='C:1 H:3 O:1',
thermo=(NASA([200.00, 1000.00],
[ 3.86388918E+00, 5.59672304E-03, 5.93271791E-06,
-1.04532012E-08, 4.36967278E-12, -3.19391367E+03,
@ -331,7 +331,7 @@ species(name=u'CH2OH',
note=u'GUNL93')
species(name=u'CH3O',
atoms='H:3 C:1 O:1',
atoms='C:1 H:3 O:1',
thermo=(NASA([300.00, 1000.00],
[ 2.10620400E+00, 7.21659500E-03, 5.33847200E-06,
-7.37763600E-09, 2.07561000E-12, 9.78601100E+02,
@ -348,7 +348,7 @@ species(name=u'CH3O',
note=u'121686')
species(name=u'CH3OH',
atoms='H:4 C:1 O:1',
atoms='C:1 H:4 O:1',
thermo=(NASA([200.00, 1000.00],
[ 5.71539582E+00, -1.52309129E-02, 6.52441155E-05,
-7.10806889E-08, 2.61352698E-11, -2.56427656E+04,
@ -364,7 +364,7 @@ species(name=u'CH3OH',
note=u'L8/88')
species(name=u'C2H',
atoms='H:1 C:2',
atoms='C:2 H:1',
thermo=(NASA([200.00, 1000.00],
[ 2.88965733E+00, 1.34099611E-02, -2.84769501E-05,
2.94791045E-08, -1.09331511E-11, 6.68393932E+04,
@ -380,7 +380,7 @@ species(name=u'C2H',
note=u'L1/91')
species(name=u'C2H2',
atoms='H:2 C:2',
atoms='C:2 H:2',
thermo=(NASA([200.00, 1000.00],
[ 8.08681094E-01, 2.33615629E-02, -3.55171815E-05,
2.80152437E-08, -8.50072974E-12, 2.64289807E+04,
@ -396,7 +396,7 @@ species(name=u'C2H2',
note=u'L1/91')
species(name=u'C2H3',
atoms='H:3 C:2',
atoms='C:2 H:3',
thermo=(NASA([200.00, 1000.00],
[ 3.21246645E+00, 1.51479162E-03, 2.59209412E-05,
-3.57657847E-08, 1.47150873E-11, 3.48598468E+04,
@ -412,7 +412,7 @@ species(name=u'C2H3',
note=u'L2/92')
species(name=u'C2H4',
atoms='H:4 C:2',
atoms='C:2 H:4',
thermo=(NASA([200.00, 1000.00],
[ 3.95920148E+00, -7.57052247E-03, 5.70990292E-05,
-6.91588753E-08, 2.69884373E-11, 5.08977593E+03,
@ -428,7 +428,7 @@ species(name=u'C2H4',
note=u'L1/91')
species(name=u'C2H5',
atoms='H:5 C:2',
atoms='C:2 H:5',
thermo=(NASA([200.00, 1000.00],
[ 4.30646568E+00, -4.18658892E-03, 4.97142807E-05,
-5.99126606E-08, 2.30509004E-11, 1.28416265E+04,
@ -444,7 +444,7 @@ species(name=u'C2H5',
note=u'L12/92')
species(name=u'C2H6',
atoms='H:6 C:2',
atoms='C:2 H:6',
thermo=(NASA([200.00, 1000.00],
[ 4.29142492E+00, -5.50154270E-03, 5.99438288E-05,
-7.08466285E-08, 2.68685771E-11, -1.15222055E+04,
@ -460,7 +460,7 @@ species(name=u'C2H6',
note=u'L8/88')
species(name=u'HCCO',
atoms='H:1 C:2 O:1',
atoms='C:2 H:1 O:1',
thermo=(NASA([300.00, 1000.00],
[ 2.25172140E+00, 1.76550210E-02, -2.37291010E-05,
1.72757590E-08, -5.06648110E-12, 2.00594490E+04,
@ -476,7 +476,7 @@ species(name=u'HCCO',
note=u'SRIC91')
species(name=u'CH2CO',
atoms='H:2 C:2 O:1',
atoms='C:2 H:2 O:1',
thermo=(NASA([200.00, 1000.00],
[ 2.13583630E+00, 1.81188721E-02, -1.73947474E-05,
9.34397568E-09, -2.01457615E-12, -7.04291804E+03,
@ -492,7 +492,7 @@ species(name=u'CH2CO',
note=u'L5/90')
species(name=u'HCCOH',
atoms='H:2 C:2 O:1',
atoms='C:2 H:2 O:1',
thermo=(NASA([300.00, 1000.00],
[ 1.24237330E+00, 3.10722010E-02, -5.08668640E-05,
4.31371310E-08, -1.40145940E-11, 8.03161430E+03,
@ -589,7 +589,7 @@ species(name=u'NNH',
note=u'T07/93')
species(name=u'NO',
atoms='O:1 N:1',
atoms='N:1 O:1',
thermo=(NASA([200.00, 1000.00],
[ 4.21847630E+00, -4.63897600E-03, 1.10410220E-05,
-9.33613540E-09, 2.80357700E-12, 9.84462300E+03,
@ -606,7 +606,7 @@ species(name=u'NO',
note=u'RUS78')
species(name=u'NO2',
atoms='O:2 N:1',
atoms='N:1 O:2',
thermo=(NASA([200.00, 1000.00],
[ 3.94403120E+00, -1.58542900E-03, 1.66578120E-05,
-2.04754260E-08, 7.83505640E-12, 2.89661790E+03,
@ -622,7 +622,7 @@ species(name=u'NO2',
note=u'L7/88')
species(name=u'N2O',
atoms='O:1 N:2',
atoms='N:2 O:1',
thermo=(NASA([200.00, 1000.00],
[ 2.25715020E+00, 1.13047280E-02, -1.36713190E-05,
9.68198060E-09, -2.93071820E-12, 8.74177440E+03,
@ -638,7 +638,7 @@ species(name=u'N2O',
note=u'L7/88')
species(name=u'HNO',
atoms='H:1 O:1 N:1',
atoms='H:1 N:1 O:1',
thermo=(NASA([200.00, 1000.00],
[ 4.53349160E+00, -5.66961710E-03, 1.84732070E-05,
-1.71370940E-08, 5.54545730E-12, 1.15482970E+04,
@ -670,7 +670,7 @@ species(name=u'CN',
note=u'HBH92')
species(name=u'HCN',
atoms='H:1 C:1 N:1',
atoms='C:1 H:1 N:1',
thermo=(NASA([200.00, 1000.00],
[ 2.25898860E+00, 1.00511700E-02, -1.33517630E-05,
1.00923490E-08, -3.00890280E-12, 1.47126330E+04,
@ -686,7 +686,7 @@ species(name=u'HCN',
note=u'GRI/98')
species(name=u'H2CN',
atoms='H:2 C:1 N:1',
atoms='C:1 H:2 N:1',
thermo=(NASA([300.00, 1000.00],
[ 2.85166100E+00, 5.69523310E-03, 1.07114000E-06,
-1.62261200E-09, -2.35110810E-13, 2.86378200E+04,
@ -702,7 +702,7 @@ species(name=u'H2CN',
note=u'41687')
species(name=u'HCNN',
atoms='H:1 C:1 N:2',
atoms='C:1 H:1 N:2',
thermo=(NASA([300.00, 1000.00],
[ 2.52431940E+00, 1.59606190E-02, -1.88163540E-05,
1.21255400E-08, -3.23573780E-12, 5.42619840E+04,
@ -718,7 +718,7 @@ species(name=u'HCNN',
note=u'SRI/94')
species(name=u'HCNO',
atoms='H:1 C:1 O:1 N:1',
atoms='C:1 H:1 N:1 O:1',
thermo=(NASA([300.00, 1382.00],
[ 2.64727989E+00, 1.27505342E-02, -1.04794236E-05,
4.41432836E-09, -7.57521466E-13, 1.92990252E+04,
@ -734,7 +734,7 @@ species(name=u'HCNO',
note=u'BDEA94')
species(name=u'HOCN',
atoms='H:1 C:1 O:1 N:1',
atoms='C:1 H:1 N:1 O:1',
thermo=(NASA([300.00, 1368.00],
[ 3.78604952E+00, 6.88667922E-03, -3.21487864E-06,
5.17195767E-10, 1.19360788E-14, -2.82698400E+03,
@ -750,7 +750,7 @@ species(name=u'HOCN',
note=u'BDEA94')
species(name=u'HNCO',
atoms='H:1 C:1 O:1 N:1',
atoms='C:1 H:1 N:1 O:1',
thermo=(NASA([300.00, 1478.00],
[ 3.63096317E+00, 7.30282357E-03, -2.28050003E-06,
-6.61271298E-10, 3.62235752E-13, -1.55873636E+04,
@ -766,7 +766,7 @@ species(name=u'HNCO',
note=u'BDEA94')
species(name=u'NCO',
atoms='C:1 O:1 N:1',
atoms='C:1 N:1 O:1',
thermo=(NASA([200.00, 1000.00],
[ 2.82693080E+00, 8.80516880E-03, -8.38661340E-06,
4.80169640E-09, -1.33135950E-12, 1.46824770E+04,
@ -814,7 +814,7 @@ species(name=u'AR',
note=u'120186')
species(name=u'C3H7',
atoms='H:7 C:3',
atoms='C:3 H:7',
thermo=(NASA([300.00, 1000.00],
[ 1.05155180E+00, 2.59919800E-02, 2.38005400E-06,
-1.96095690E-08, 9.37324700E-12, 1.06318630E+04,
@ -830,7 +830,7 @@ species(name=u'C3H7',
note=u'L9/84')
species(name=u'C3H8',
atoms='H:8 C:3',
atoms='C:3 H:8',
thermo=(NASA([300.00, 1000.00],
[ 9.33553810E-01, 2.64245790E-02, 6.10597270E-06,
-2.19774990E-08, 9.51492530E-12, -1.39585200E+04,
@ -846,7 +846,7 @@ species(name=u'C3H8',
note=u'L4/85')
species(name=u'CH2CHO',
atoms='H:3 C:2 O:1',
atoms='C:2 H:3 O:1',
thermo=(NASA([300.00, 1000.00],
[ 3.40906200E+00, 1.07385740E-02, 1.89149200E-06,
-7.15858300E-09, 2.86738500E-12, 1.52147660E+03,
@ -862,7 +862,7 @@ species(name=u'CH2CHO',
note=u'SAND86')
species(name=u'CH3CHO',
atoms='H:4 C:2 O:1',
atoms='C:2 H:4 O:1',
thermo=(NASA([200.00, 1000.00],
[ 4.72945950E+00, -3.19328580E-03, 4.75349210E-05,
-5.74586110E-08, 2.19311120E-11, -2.15728780E+04,
@ -878,7 +878,7 @@ species(name=u'CH3CHO',
note=u'L8/88')
species(name=u'HCO+',
atoms='H:1 C:1 E:-1 O:1',
atoms='C:1 E:-1 H:1 O:1',
thermo=(NASA([300.00, 1000.00],
[ 3.74118800E+00, 3.34415170E-03, -1.23971210E-06,
2.11893880E-10, -1.37041500E-14, 9.88840780E+04,
@ -893,7 +893,7 @@ species(name=u'HCO+',
note=u'SAND86')
species(name=u'H3O+',
atoms='H:3 E:-1 O:1',
atoms='E:-1 H:3 O:1',
thermo=(NASA([298.15, 1000.00],
[ 2.49647716E+00, 5.72844920E-03, -1.83953281E-06,
2.73577439E-10, -1.54093985E-14, 7.09729113E+04,
@ -925,7 +925,7 @@ species(name=u'E-',
note=u'SAND86')
species(name=u'C2H3O+',
atoms='H:3 C:2 E:-1 O:1',
atoms='C:2 E:-1 H:3 O:1',
thermo=(NASA([200.00, 1000.00],
[ 4.03587050E+00, 8.77294870E-04, 3.07100100E-05,
-3.92475650E-08, 1.52968690E-11, 7.78648320E+04,
@ -940,7 +940,7 @@ species(name=u'C2H3O+',
rot_relax=1.0))
species(name=u'CH5O+',
atoms='H:5 C:1 E:-1 O:1',
atoms='C:1 E:-1 H:5 O:1',
thermo=(NASA([300.00, 1000.00],
[ 2.66011500E+00, 7.34150800E-03, 7.17005000E-06,
-8.79319400E-09, 2.39057000E-12, 6.93354670E+04,
@ -972,7 +972,7 @@ species(name=u'O2-',
rot_relax=3.8))
species(name=u'OH-',
atoms='H:1 E:1 O:1',
atoms='E:1 H:1 O:1',
thermo=(NASA([298.15, 1000.00],
[ 3.43279956E+00, 6.19656310E-04, -1.89930992E-06,
2.37365946E-09, -8.55103755E-13, -1.82613086E+04,
@ -1002,7 +1002,7 @@ species(name=u'CO3-',
rot_relax=2.0))
species(name=u'CHO2-',
atoms='H:1 C:1 E:1 O:2',
atoms='C:1 E:1 H:1 O:2',
thermo=(NASA([298.15, 1000.00],
[ 3.48845650E+00, -2.91890924E-04, 2.01968637E-05,
-2.37910014E-08, 8.54664245E-12, -5.79368089E+04,
@ -1034,7 +1034,7 @@ species(name=u'O-',
note=u'RUS89')
species(name=u'CH3CO',
atoms='H:3 C:2 O:1',
atoms='C:2 H:3 O:1',
thermo=(NASA([200.00, 1000.00],
[ 4.03587050E+00, 8.77294870E-04, 3.07100100E-05,
-3.92475650E-08, 1.52968690E-11, -2.68207380E+03,
@ -1049,7 +1049,7 @@ species(name=u'CH3CO',
rot_relax=2.0))
species(name=u'CHO3-',
atoms='H:1 C:1 E:1 O:3',
atoms='C:1 E:1 H:1 O:3',
thermo=(NASA([150.00, 244.14],
[ 8.87177390E+00, -1.00012500E-01, 7.37935750E-04,
-2.23146170E-06, 2.62892210E-09, -9.11940140E+04,
@ -1063,17 +1063,35 @@ species(name=u'CHO3-',
well_depth=436.0,
rot_relax=2.0))
species(name=u'C2H5OH',
atoms='C:2 H:6 O:1',
thermo=(NASA([200.00, 1000.00],
[ 4.85869570E+00, -3.74017260E-03, 6.95553780E-05,
-8.86547960E-08, 3.51688350E-11, -2.99961320E+04,
4.80185450E+00]),
NASA([1000.00, 6000.00],
[ 6.56243650E+00, 1.52042220E-02, -5.38967950E-06,
8.62250110E-10, -5.12897870E-14, -3.15256210E+04,
-9.47302020E+00])),
transport=gas_transport(geom='nonlinear',
diam=3.69,
well_depth=417.0,
dipole=1.69,
polar=5.11,
rot_relax=2.0),
note=u'L8/88')
#-------------------------------------------------------------------------------
# Reaction data
#-------------------------------------------------------------------------------
# Reaction 1
three_body_reaction('2 O + M <=> O2 + M', [1.200000e+17, -1.0, 0.0],
efficiencies='CO2:3.6 CO:1.75 H2:2.4 H2O:15.4 AR:0.83 CH4:2.0 C2H6:3.0')
efficiencies='AR:0.83 C2H6:3.0 CH4:2.0 CO:1.75 CO2:3.6 H2:2.4 H2O:15.4')
# Reaction 2
three_body_reaction('O + H + M <=> OH + M', [5.000000e+17, -1.0, 0.0],
efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0')
efficiencies='AR:0.7 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0')
# Reaction 3
reaction('O + H2 <=> H + OH', [3.870000e+04, 2.7, 6260.0])
@ -1106,7 +1124,7 @@ reaction('O + CH4 <=> OH + CH3', [1.020000e+09, 1.5, 8600.0])
falloff_reaction('O + CO (+ M) <=> CO2 (+ M)',
kf=[1.800000e+10, 0.0, 2385.0],
kf0=[6.020000e+14, 0.0, 3000.0],
efficiencies='CO2:3.5 CO:1.5 H2:2.0 H2O:6.0 AR:0.5 CH4:2.0 C2H6:3.0 O2:6.0')
efficiencies='AR:0.5 C2H6:3.0 CH4:2.0 CO:1.5 CO2:3.5 H2:2.0 H2O:6.0 O2:6.0')
# Reaction 13
reaction('O + HCO <=> OH + CO', [3.000000e+13, 0.0, 0.0])
@ -1170,7 +1188,7 @@ reaction('O2 + CH2O <=> HO2 + HCO', [1.000000e+14, 0.0, 40000.0])
# Reaction 33
three_body_reaction('H + O2 + M <=> HO2 + M', [2.800000e+18, -0.86, 0.0],
efficiencies='CO2:1.5 CO:0.75 H2O:0.0 AR:0.0 C2H6:1.5 N2:0.0 O2:0.0')
efficiencies='AR:0.0 C2H6:1.5 CO:0.75 CO2:1.5 H2O:0.0 N2:0.0 O2:0.0')
# Reaction 34
reaction('H + 2 O2 <=> HO2 + O2', [2.080000e+19, -1.24, 0.0])
@ -1189,7 +1207,7 @@ reaction('H + O2 <=> O + OH', [2.650000e+16, -0.6707, 17041.0])
# Reaction 39
three_body_reaction('2 H + M <=> H2 + M', [1.000000e+18, -1.0, 0.0],
efficiencies='CO2:0.0 H2:0.0 H2O:0.0 AR:0.63 CH4:2.0 C2H6:3.0')
efficiencies='AR:0.63 C2H6:3.0 CH4:2.0 CO2:0.0 H2:0.0 H2O:0.0')
# Reaction 40
reaction('2 H + H2 <=> 2 H2', [9.000000e+16, -0.6, 0.0])
@ -1202,7 +1220,7 @@ reaction('2 H + CO2 <=> H2 + CO2', [5.500000e+20, -2.0, 0.0])
# Reaction 43
three_body_reaction('H + OH + M <=> H2O + M', [2.200000e+22, -2.0, 0.0],
efficiencies='H2:0.73 C2H6:3.0 H2O:3.65 AR:0.38 CH4:2.0')
efficiencies='AR:0.38 C2H6:3.0 CH4:2.0 H2:0.73 H2O:3.65')
# Reaction 44
reaction('H + HO2 <=> O + H2O', [3.970000e+12, 0.0, 671.0])
@ -1226,7 +1244,7 @@ reaction('H + CH <=> C + H2', [1.650000e+14, 0.0, 0.0])
falloff_reaction('H + CH2 (+ M) <=> CH3 (+ M)',
kf=[6.000000e+14, 0.0, 0.0],
kf0=[1.040000e+26, -2.76, 1600.0],
efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0',
efficiencies='AR:0.7 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0',
falloff=Troe(A=0.562, T3=91.0, T1=5836.0, T2=8552.0))
# Reaction 51
@ -1236,7 +1254,7 @@ reaction('H + CH2(S) <=> CH + H2', [3.000000e+13, 0.0, 0.0])
falloff_reaction('H + CH3 (+ M) <=> CH4 (+ M)',
kf=[1.390000e+16, -0.534, 536.0],
kf0=[2.620000e+33, -4.76, 2440.0],
efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:3.0 C2H6:3.0',
efficiencies='AR:0.7 C2H6:3.0 CH4:3.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0',
falloff=Troe(A=0.783, T3=74.0, T1=2941.0, T2=6964.0))
# Reaction 53
@ -1246,7 +1264,7 @@ reaction('H + CH4 <=> CH3 + H2', [6.600000e+08, 1.62, 10840.0])
falloff_reaction('H + HCO (+ M) <=> CH2O (+ M)',
kf=[1.090000e+12, 0.48, -260.0],
kf0=[2.470000e+24, -2.57, 425.0],
efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0',
efficiencies='AR:0.7 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0',
falloff=Troe(A=0.7824, T3=271.0, T1=2755.0, T2=6570.0))
# Reaction 55
@ -1256,14 +1274,14 @@ reaction('H + HCO <=> H2 + CO', [7.340000e+13, 0.0, 0.0])
falloff_reaction('H + CH2O (+ M) <=> CH2OH (+ M)',
kf=[5.400000e+11, 0.454, 3600.0],
kf0=[1.270000e+32, -4.82, 6530.0],
efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 CH4:2.0 C2H6:3.0',
efficiencies='C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0',
falloff=Troe(A=0.7187, T3=103.0, T1=1291.0, T2=4160.0))
# Reaction 57
falloff_reaction('H + CH2O (+ M) <=> CH3O (+ M)',
kf=[5.400000e+11, 0.454, 2600.0],
kf0=[2.200000e+30, -4.8, 5560.0],
efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 CH4:2.0 C2H6:3.0',
efficiencies='C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0',
falloff=Troe(A=0.758, T3=94.0, T1=1555.0, T2=4200.0))
# Reaction 58
@ -1273,7 +1291,7 @@ reaction('H + CH2O <=> HCO + H2', [5.740000e+07, 1.9, 2742.0])
falloff_reaction('H + CH2OH (+ M) <=> CH3OH (+ M)',
kf=[1.055000e+12, 0.5, 86.0],
kf0=[4.360000e+31, -4.65, 5080.0],
efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 CH4:2.0 C2H6:3.0',
efficiencies='C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0',
falloff=Troe(A=0.6, T3=100.0, T1=90000.0, T2=10000.0))
# Reaction 60
@ -1289,7 +1307,7 @@ reaction('H + CH2OH <=> CH2(S) + H2O', [3.280000e+13, -0.09, 610.0])
falloff_reaction('H + CH3O (+ M) <=> CH3OH (+ M)',
kf=[2.430000e+12, 0.515, 50.0],
kf0=[4.660000e+41, -7.44, 14080.0],
efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 CH4:2.0 C2H6:3.0',
efficiencies='C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0',
falloff=Troe(A=0.7, T3=100.0, T1=90000.0, T2=10000.0))
# Reaction 64
@ -1314,21 +1332,21 @@ reaction('H + CH3OH <=> CH3O + H2', [4.200000e+06, 2.1, 4870.0])
falloff_reaction('H + C2H (+ M) <=> C2H2 (+ M)',
kf=[1.000000e+17, -1.0, 0.0],
kf0=[3.750000e+33, -4.8, 1900.0],
efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0',
efficiencies='AR:0.7 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0',
falloff=Troe(A=0.6464, T3=132.0, T1=1315.0, T2=5566.0))
# Reaction 71
falloff_reaction('H + C2H2 (+ M) <=> C2H3 (+ M)',
kf=[5.600000e+12, 0.0, 2400.0],
kf0=[3.800000e+40, -7.27, 7220.0],
efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0',
efficiencies='AR:0.7 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0',
falloff=Troe(A=0.7507, T3=98.5, T1=1302.0, T2=4167.0))
# Reaction 72
falloff_reaction('H + C2H3 (+ M) <=> C2H4 (+ M)',
kf=[6.080000e+12, 0.27, 280.0],
kf0=[1.400000e+30, -3.86, 3320.0],
efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0',
efficiencies='AR:0.7 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0',
falloff=Troe(A=0.782, T3=207.5, T1=2663.0, T2=6095.0))
# Reaction 73
@ -1338,7 +1356,7 @@ reaction('H + C2H3 <=> H2 + C2H2', [3.000000e+13, 0.0, 0.0])
falloff_reaction('H + C2H4 (+ M) <=> C2H5 (+ M)',
kf=[5.400000e+11, 0.454, 1820.0],
kf0=[6.000000e+41, -7.62, 6970.0],
efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0',
efficiencies='AR:0.7 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0',
falloff=Troe(A=0.9753, T3=210.0, T1=984.0, T2=4374.0))
# Reaction 75
@ -1348,7 +1366,7 @@ reaction('H + C2H4 <=> C2H3 + H2', [1.325000e+06, 2.53, 12240.0])
falloff_reaction('H + C2H5 (+ M) <=> C2H6 (+ M)',
kf=[5.210000e+17, -0.99, 1580.0],
kf0=[1.990000e+41, -7.08, 6685.0],
efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0',
efficiencies='AR:0.7 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0',
falloff=Troe(A=0.8422, T3=125.0, T1=2219.0, T2=6882.0))
# Reaction 77
@ -1373,7 +1391,7 @@ reaction('H + HCCOH <=> H + CH2CO', [1.000000e+13, 0.0, 0.0])
falloff_reaction('H2 + CO (+ M) <=> CH2O (+ M)',
kf=[4.300000e+07, 1.5, 79600.0],
kf0=[5.070000e+27, -3.42, 84350.0],
efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0',
efficiencies='AR:0.7 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0',
falloff=Troe(A=0.932, T3=197.0, T1=1540.0, T2=10300.0))
# Reaction 84
@ -1383,7 +1401,7 @@ reaction('OH + H2 <=> H + H2O', [2.160000e+08, 1.51, 3430.0])
falloff_reaction('2 OH (+ M) <=> H2O2 (+ M)',
kf=[7.400000e+13, -0.37, 0.0],
kf0=[2.300000e+18, -0.9, -1700.0],
efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0',
efficiencies='AR:0.7 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0',
falloff=Troe(A=0.7346, T3=94.0, T1=1756.0, T2=5182.0))
# Reaction 86
@ -1420,7 +1438,7 @@ reaction('OH + CH2(S) <=> H + CH2O', [3.000000e+13, 0.0, 0.0])
falloff_reaction('OH + CH3 (+ M) <=> CH3OH (+ M)',
kf=[2.790000e+18, -1.43, 1330.0],
kf0=[4.000000e+36, -5.92, 3140.0],
efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 CH4:2.0 C2H6:3.0',
efficiencies='C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0',
falloff=Troe(A=0.412, T3=195.0, T1=5900.0, T2=6394.0))
# Reaction 96
@ -1534,7 +1552,7 @@ reaction('CH + CH4 <=> H + C2H4', [6.000000e+13, 0.0, 0.0])
falloff_reaction('CH + CO (+ M) <=> HCCO (+ M)',
kf=[5.000000e+13, 0.0, 0.0],
kf0=[2.690000e+28, -3.74, 1936.0],
efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0',
efficiencies='AR:0.7 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0',
falloff=Troe(A=0.5757, T3=237.0, T1=1652.0, T2=5069.0))
# Reaction 132
@ -1565,7 +1583,7 @@ reaction('CH2 + CH4 <=> 2 CH3', [2.460000e+06, 2.0, 8270.0])
falloff_reaction('CH2 + CO (+ M) <=> CH2CO (+ M)',
kf=[8.100000e+11, 0.5, 4510.0],
kf0=[2.690000e+33, -5.11, 7095.0],
efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0',
efficiencies='AR:0.7 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0',
falloff=Troe(A=0.5907, T3=275.0, T1=1226.0, T2=5185.0))
# Reaction 141
@ -1590,7 +1608,7 @@ reaction('CH2(S) + H2 <=> CH3 + H', [7.000000e+13, 0.0, 0.0])
falloff_reaction('CH2(S) + H2O (+ M) <=> CH3OH (+ M)',
kf=[4.820000e+17, -1.16, 1145.0],
kf0=[1.880000e+38, -6.36, 5040.0],
efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 CH4:2.0 C2H6:3.0',
efficiencies='C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0',
falloff=Troe(A=0.6027, T3=208.0, T1=3922.0, T2=10180.0))
# Reaction 148
@ -1627,7 +1645,7 @@ reaction('CH3 + H2O2 <=> HO2 + CH4', [2.450000e+04, 2.47, 5180.0])
falloff_reaction('2 CH3 (+ M) <=> C2H6 (+ M)',
kf=[6.770000e+16, -1.18, 654.0],
kf0=[3.400000e+41, -7.03, 2762.0],
efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0',
efficiencies='AR:0.7 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0',
falloff=Troe(A=0.619, T3=73.2, T1=1180.0, T2=9999.0))
# Reaction 159
@ -1656,7 +1674,7 @@ reaction('HCO + H2O <=> H + CO + H2O', [1.500000e+18, -1.0, 17000.0])
# Reaction 167
three_body_reaction('HCO + M <=> H + CO + M', [1.870000e+17, -1.0, 17000.0],
efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:0.0 CH4:2.0 C2H6:3.0')
efficiencies='C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:0.0')
# Reaction 168
reaction('HCO + O2 <=> HO2 + CO', [1.345000e+13, 0.0, 400.0])
@ -1680,7 +1698,7 @@ reaction('C2H3 + O2 <=> HCO + CH2O', [4.580000e+16, -1.39, 1015.0])
falloff_reaction('C2H4 (+ M) <=> H2 + C2H2 (+ M)',
kf=[8.000000e+12, 0.44, 86770.0],
kf0=[1.580000e+51, -9.3, 97800.0],
efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0',
efficiencies='AR:0.7 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0',
falloff=Troe(A=0.7345, T3=180.0, T1=1035.0, T2=5417.0))
# Reaction 175
@ -1717,14 +1735,14 @@ reaction('N2O + OH <=> N2 + HO2', [2.000000e+12, 0.0, 21060.0])
falloff_reaction('N2O (+ M) <=> N2 + O (+ M)',
kf=[7.910000e+10, 0.0, 56020.0],
kf0=[6.370000e+14, 0.0, 56640.0],
efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.625 CH4:2.0 C2H6:3.0')
efficiencies='AR:0.625 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0')
# Reaction 186
reaction('HO2 + NO <=> NO2 + OH', [2.110000e+12, 0.0, -480.0])
# Reaction 187
three_body_reaction('NO + O + M <=> NO2 + M', [1.060000e+20, -1.41, 0.0],
efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0')
efficiencies='AR:0.7 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0')
# Reaction 188
reaction('NO2 + O <=> NO + O2', [3.900000e+12, 0.0, -240.0])
@ -1779,7 +1797,7 @@ reaction('NNH <=> N2 + H', [3.300000e+08, 0.0, 0.0])
# Reaction 205
three_body_reaction('NNH + M <=> N2 + H + M', [1.300000e+14, -0.11, 4980.0],
efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0')
efficiencies='AR:0.7 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0')
# Reaction 206
reaction('NNH + O2 <=> HO2 + N2', [5.000000e+12, 0.0, 0.0])
@ -1801,7 +1819,7 @@ reaction('NNH + CH3 <=> CH4 + N2', [2.500000e+13, 0.0, 0.0])
# Reaction 212
three_body_reaction('H + NO + M <=> HNO + M', [4.480000e+19, -1.32, 740.0],
efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0')
efficiencies='AR:0.7 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0')
# Reaction 213
reaction('HNO + O <=> NO + OH', [2.500000e+13, 0.0, 0.0])
@ -1847,7 +1865,7 @@ reaction('NCO + O2 <=> NO + CO2', [2.000000e+12, 0.0, 20000.0])
# Reaction 227
three_body_reaction('NCO + M <=> N + CO + M', [3.100000e+14, 0.0, 54050.0],
efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0')
efficiencies='AR:0.7 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0')
# Reaction 228
reaction('NCO + NO <=> N2O + CO', [1.900000e+17, -1.52, 740.0])
@ -1857,7 +1875,7 @@ reaction('NCO + NO <=> N2 + CO2', [3.800000e+18, -2.0, 800.0])
# Reaction 230
three_body_reaction('HCN + M <=> H + CN + M', [1.040000e+29, -3.3, 126600.0],
efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0')
efficiencies='AR:0.7 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0')
# Reaction 231
reaction('HCN + O <=> NCO + H', [2.030000e+04, 2.64, 4980.0])
@ -1881,7 +1899,7 @@ reaction('HCN + OH <=> NH2 + CO', [1.600000e+02, 2.56, 9000.0])
falloff_reaction('H + HCN (+ M) <=> H2CN (+ M)',
kf=[3.300000e+13, 0.0, 0.0],
kf0=[1.400000e+26, -3.4, 1900.0],
efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0')
efficiencies='AR:0.7 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0')
# Reaction 238
reaction('H2CN + N <=> N2 + CH2', [6.000000e+13, 0.0, 400.0])
@ -1896,7 +1914,7 @@ reaction('CH + N2 <=> HCN + N', [3.120000e+09, 0.88, 20130.0])
falloff_reaction('CH + N2 (+ M) <=> HCNN (+ M)',
kf=[3.100000e+12, 0.15, 0.0],
kf0=[1.300000e+25, -3.16, 740.0],
efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:1.0 CH4:2.0 C2H6:3.0',
efficiencies='AR:1.0 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0',
falloff=Troe(A=0.667, T3=235.0, T1=2117.0, T2=4536.0))
# Reaction 242
@ -1982,7 +2000,7 @@ reaction('HNCO + OH <=> NH2 + CO2', [3.300000e+06, 1.5, 3600.0])
# Reaction 269
three_body_reaction('HNCO + M <=> NH + CO + M', [1.180000e+16, 0.0, 84720.0],
efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0')
efficiencies='AR:0.7 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0')
# Reaction 270
reaction('HCNO + H <=> H + HNCO', [2.100000e+15, -0.69, 2850.0])
@ -2046,7 +2064,7 @@ reaction('OH + CH3 => H2 + CH2O', [8.000000e+09, 0.5, -1755.0])
falloff_reaction('CH + H2 (+ M) <=> CH3 (+ M)',
kf=[1.970000e+12, 0.43, -370.0],
kf0=[4.820000e+25, -2.8, 590.0],
efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0',
efficiencies='AR:0.7 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0',
falloff=Troe(A=0.578, T3=122.0, T1=2535.0, T2=9365.0))
# Reaction 290
@ -2095,7 +2113,7 @@ reaction('CH3 + CH3CHO => CH3 + CH4 + CO', [2.720000e+06, 1.77, 5920.0])
falloff_reaction('H + CH2CO (+ M) <=> CH2CHO (+ M)',
kf=[4.865000e+11, 0.422, -1755.0],
kf0=[1.012000e+42, -7.63, 3854.0],
efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0',
efficiencies='AR:0.7 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0',
falloff=Troe(A=0.465, T3=201.0, T1=1773.0, T2=5333.0))
# Reaction 305
@ -2123,7 +2141,7 @@ reaction('OH + CH2CHO <=> HCO + CH2OH', [3.010000e+13, 0.0, 0.0])
falloff_reaction('CH3 + C2H5 (+ M) <=> C3H8 (+ M)',
kf=[9.430000e+12, 0.0, 0.0],
kf0=[2.710000e+74, -16.82, 13065.0],
efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0',
efficiencies='AR:0.7 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0',
falloff=Troe(A=0.1527, T3=291.0, T1=2742.0, T2=7748.0))
# Reaction 313
@ -2145,7 +2163,7 @@ reaction('CH3 + C3H8 <=> C3H7 + CH4', [9.030000e-01, 3.65, 7154.0])
falloff_reaction('CH3 + C2H4 (+ M) <=> C3H7 (+ M)',
kf=[2.550000e+06, 1.6, 5700.0],
kf0=[3.000000e+63, -14.6, 18170.0],
efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0',
efficiencies='AR:0.7 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0',
falloff=Troe(A=0.1894, T3=277.0, T1=8748.0, T2=7891.0))
# Reaction 319
@ -2155,7 +2173,7 @@ reaction('O + C3H7 <=> C2H5 + CH2O', [9.640000e+13, 0.0, 0.0])
falloff_reaction('H + C3H7 (+ M) <=> C3H8 (+ M)',
kf=[3.613000e+13, 0.0, 0.0],
kf0=[4.420000e+61, -13.545, 11357.0],
efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0',
efficiencies='AR:0.7 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0',
falloff=Troe(A=0.315, T3=369.0, T1=3285.0, T2=6667.0))
# Reaction 321
@ -2174,200 +2192,203 @@ reaction('HO2 + C3H7 => OH + C2H5 + CH2O', [2.410000e+13, 0.0, 0.0])
reaction('CH3 + C3H7 <=> 2 C2H5', [1.927000e+13, -0.32, 0.0])
# Reaction 326
reaction('CH + O <=> HCO+ + E-', [2.510000e+11, 0.0, 1700.0])
reaction('CH + O <=> HCO+ + E-', [2.512000e+11, 0.0, 1701.0])
# Reaction 327
reaction('HCO+ + E- <=> CO + H', [7.400000e+18, -0.68, 0.0])
# Reaction 328
reaction('HCO+ + H2O <=> H3O+ + CO', [1.510000e+15, 0.0, 0.0])
reaction('HCO+ + H2O <=> H3O+ + CO', [1.506000e+15, 0.0, 0.0])
# Reaction 329
reaction('H3O+ + E- <=> H2O + H', [2.290000e+18, -0.5, 0.0])
reaction('HCO+ + C2H5OH <=> H3O+ + CO + C2H4', [6.000000e+14, 0.0, 0.0])
# Reaction 330
reaction('H3O+ + E- <=> OH + H + H', [7.950000e+21, -1.37, 0.0])
reaction('H3O+ + E- <=> H2O + H', [2.291000e+18, -0.5, 0.0])
# Reaction 331
reaction('H3O+ + E- <=> H2 + OH', [1.250000e+19, -0.5, 0.0])
reaction('H3O+ + E- <=> OH + H + H', [7.949000e+21, -1.37, 0.0])
# Reaction 332
reaction('H3O+ + E- <=> O + H2 + H', [6.000000e+17, -0.3, 0.0])
reaction('H3O+ + E- <=> H2 + OH', [1.253000e+19, -0.5, 0.0])
# Reaction 333
reaction('H3O+ + C <=> HCO+ + H2', [6.020000e+12, 0.0, 0.0])
reaction('H3O+ + E- <=> O + H2 + H', [6.000000e+17, -0.3, 0.0])
# Reaction 334
reaction('HCO+ + CH2CO <=> C2H3O+ + CO', [1.260000e+15, -0.05, 0.0])
reaction('H3O+ + C <=> HCO+ + H2', [6.022000e+12, 0.0, 0.0])
# Reaction 335
reaction('HCO+ + CH3 <=> C2H3O+ + H', [7.760000e+14, -0.01, 0.0])
reaction('HCO+ + CH2CO <=> C2H3O+ + CO', [1.259000e+15, -0.048, 0.0])
# Reaction 336
reaction('C2H3O+ + E- <=> CH2CO + H', [2.290000e+18, -0.5, 0.0])
reaction('HCO+ + CH3 <=> C2H3O+ + H', [7.763000e+14, -0.006, 0.0])
# Reaction 337
reaction('H3O+ + CH2CO <=> C2H3O+ + H2O', [1.200000e+15, 0.0, 0.0])
reaction('C2H3O+ + E- <=> CH2CO + H', [2.291000e+18, -0.5, 0.0])
# Reaction 338
reaction('C2H3O+ + E- <=> CO + CH3', [2.400000e+17, -0.05, 0.0])
reaction('H3O+ + CH2CO <=> C2H3O+ + H2O', [1.204000e+15, 0.0, 0.0])
# Reaction 339
reaction('C2H3O+ + O <=> HCO+ + CH2O', [2.000000e+14, 0.0, 0.0])
reaction('C2H3O+ + E- <=> CO + CH3', [2.403000e+17, -0.05, 0.0])
# Reaction 340
reaction('HCO+ + CH3OH <=> CH5O+ + CO', [8.710000e+14, -0.06, 0.0])
reaction('C2H3O+ + O <=> HCO+ + CH2O', [2.000000e+14, 0.0, 0.0])
# Reaction 341
reaction('H3O+ + CH3OH <=> CH5O+ + H2O', [1.510000e+15, 0.0, 0.0])
reaction('HCO+ + CH3OH <=> CH5O+ + CO', [8.710000e+14, -0.056, 0.0])
# Reaction 342
reaction('CH5O+ + E- <=> CH3OH + H', [2.400000e+17, -0.05, 0.0])
reaction('H3O+ + CH3OH <=> CH5O+ + H2O', [1.506000e+15, 0.0, 0.0])
# Reaction 343
reaction('CH5O+ + CH2CO <=> C2H3O+ + CH3OH', [1.490000e+15, -0.08, -83.652])
reaction('CH5O+ + E- <=> CH3OH + H', [2.403000e+17, -0.05, 0.0])
# Reaction 344
reaction('O2- + H2 <=> H2O2 + E-', [6.020000e+14, 0.0, 0.0])
reaction('CH5O+ + CH2CO <=> C2H3O+ + CH3OH', [1.486000e+15, -0.077, -82.935])
# Reaction 345
reaction('O2- + H <=> HO2 + E-', [7.230000e+14, 0.0, 0.0])
reaction('O2- + H2 <=> H2O2 + E-', [6.022000e+14, 0.0, 0.0])
# Reaction 346
reaction('O2- + OH <=> OH- + O2', [6.020000e+13, 0.0, 0.0])
reaction('O2- + H <=> HO2 + E-', [7.226000e+14, 0.0, 0.0])
# Reaction 347
reaction('O2- + H <=> OH- + O', [1.080000e+15, 0.0, 0.0])
reaction('O2- + OH <=> OH- + O2', [6.022000e+13, 0.0, 0.0])
# Reaction 348
reaction('OH- + O <=> HO2 + E-', [1.200000e+14, 0.0, 0.0])
reaction('O2- + H <=> OH- + O', [1.084000e+15, 0.0, 0.0])
# Reaction 349
reaction('OH- + H <=> H2O + E-', [1.080000e+15, 0.0, 0.0])
reaction('OH- + O <=> HO2 + E-', [1.204000e+14, 0.0, 0.0])
# Reaction 350
reaction('OH- + C <=> HCO + E-', [3.000000e+14, 0.0, 0.0])
reaction('OH- + H <=> H2O + E-', [1.084000e+15, 0.0, 0.0])
# Reaction 351
reaction('OH- + CH <=> CH2O + E-', [3.000000e+14, 0.0, 0.0])
reaction('OH- + C <=> HCO + E-', [3.001000e+14, 0.0, 0.0])
# Reaction 352
reaction('OH- + CH3 <=> CH3OH + E-', [6.020000e+14, 0.0, 0.0])
reaction('OH- + CH <=> CH2O + E-', [3.001000e+14, 0.0, 0.0])
# Reaction 353
reaction('CO3- + H <=> OH- + CO2', [1.020000e+14, 0.0, 0.0])
reaction('OH- + CH3 <=> CH3OH + E-', [6.022000e+14, 0.0, 0.0])
# Reaction 354
reaction('CO3- + O <=> O2- + CO2', [4.600000e+13, 0.0, 0.0])
reaction('CO3- + H <=> OH- + CO2', [1.020000e+14, 0.0, 0.0])
# Reaction 355
reaction('CHO2- + H <=> CO2 + H2 + E-', [1.160000e+14, 0.0, 0.0])
reaction('CO3- + O <=> O2- + CO2', [4.600000e+13, 0.0, 0.0])
# Reaction 356
reaction('OH- + HCO <=> CHO2- + H', [2.960000e+15, -0.14, -105.16])
reaction('CHO2- + H <=> CO2 + H2 + E-', [1.159000e+14, 0.0, 0.0])
# Reaction 357
reaction('O- + C <=> CO + E-', [3.010000e+14, 0.0, 0.0])
reaction('OH- + HCO <=> CHO2- + H', [2.959000e+15, -0.14, -105.4])
# Reaction 358
reaction('O- + H2 <=> OH- + H', [1.990000e+13, 0.0, 0.0])
reaction('O- + C <=> CO + E-', [3.011000e+14, 0.0, 0.0])
# Reaction 359
reaction('O- + CH4 <=> OH- + CH3', [6.020000e+13, 0.0, 0.0])
reaction('O- + H2 <=> OH- + H', [1.987000e+13, 0.0, 0.0])
# Reaction 360
reaction('O- + H2O <=> OH- + OH', [8.430000e+14, 0.0, 0.0])
reaction('O- + CH4 <=> OH- + CH3', [6.022000e+13, 0.0, 0.0])
# Reaction 361
reaction('O- + CH2O <=> OH- + HCO', [5.600000e+14, 0.0, 0.0])
reaction('O- + H2O <=> OH- + OH', [8.431000e+14, 0.0, 0.0])
# Reaction 362
reaction('O- + CH2O <=> CHO2- + H', [1.310000e+15, 0.0, 0.0])
reaction('O- + CH2O <=> OH- + HCO', [5.601000e+14, 0.0, 0.0])
# Reaction 363
reaction('O- + C2H6 <=> C2H5 + OH-', [6.130000e+15, -0.5, 0.0])
reaction('O- + CH2O <=> CHO2- + H', [1.307000e+15, 0.0, 0.0])
# Reaction 364
reaction('O- + H <=> OH + E-', [3.010000e+14, 0.0, 0.0])
reaction('O- + C2H6 <=> C2H5 + OH-', [6.130000e+15, -0.5, 0.0])
# Reaction 365
reaction('O- + H2 <=> H2O + E-', [4.220000e+14, 0.0, 0.0])
reaction('O- + H <=> OH + E-', [3.011000e+14, 0.0, 0.0])
# Reaction 366
reaction('O- + CH <=> HCO + E-', [3.010000e+14, 0.0, 0.0])
reaction('O- + H2 <=> H2O + E-', [4.215000e+14, 0.0, 0.0])
# Reaction 367
reaction('O- + CH2 <=> CH2O + E-', [3.010000e+14, 0.0, 0.0])
reaction('O- + CH <=> HCO + E-', [3.011000e+14, 0.0, 0.0])
# Reaction 368
reaction('O- + CO <=> CO2 + E-', [3.910000e+14, 0.0, 0.0])
reaction('O- + CH2 <=> CH2O + E-', [3.011000e+14, 0.0, 0.0])
# Reaction 369
reaction('O- + O <=> O2 + E-', [8.430000e+13, 0.0, 0.0])
reaction('O- + CO <=> CO2 + E-', [3.914000e+14, 0.0, 0.0])
# Reaction 370
reaction('O- + C2H2 <=> CH2CO + E-', [7.230000e+14, 0.0, 0.0])
reaction('O- + O <=> O2 + E-', [8.431000e+13, 0.0, 0.0])
# Reaction 371
reaction('O- + H2O <=> H2O2 + E-', [3.610000e+11, 0.0, 0.0])
reaction('O- + C2H2 <=> CH2CO + E-', [7.226000e+14, 0.0, 0.0])
# Reaction 372
reaction('O2- + O <=> O- + O2', [1.990000e+14, 0.0, 0.0])
reaction('O- + H2O <=> H2O2 + E-', [3.613000e+11, 0.0, 0.0])
# Reaction 373
reaction('O2- + C2H3O+ <=> O2 + CH3CO', [2.090000e+18, -0.5, 0.0])
reaction('O2- + O <=> O- + O2', [1.987000e+14, 0.0, 0.0])
# Reaction 374
reaction('O2- + C2H3O+ <=> O2 + CH2CO + H', [1.000000e+18, 0.0, 0.0])
reaction('O2- + C2H3O+ <=> O2 + CH3CO', [2.090000e+18, -0.5, 0.0])
# Reaction 375
reaction('O2- + CH5O+ <=> O2 + CH3 + H2O', [1.000000e+18, 0.0, 0.0])
reaction('O2- + C2H3O+ <=> O2 + CH2CO + H', [1.000000e+18, 0.0, 0.0])
# Reaction 376
reaction('O- + C2H3O+ <=> O + CH3CO', [2.090000e+18, -0.5, 0.0])
reaction('O2- + CH5O+ <=> O2 + CH3 + H2O', [1.000000e+18, 0.0, 0.0])
# Reaction 377
reaction('O- + C2H3O+ <=> O + CH2CO + H', [1.000000e+18, 0.0, 0.0])
reaction('O- + C2H3O+ <=> O + CH3CO', [2.090000e+18, -0.5, 0.0])
# Reaction 378
reaction('O- + C2H3O+ <=> O + CH2CHO', [1.000000e+18, 0.0, 0.0])
reaction('O- + C2H3O+ <=> O + CH2CO + H', [1.000000e+18, 0.0, 0.0])
# Reaction 379
reaction('O- + CH5O+ <=> O + CH3 + H2O', [1.000000e+18, 0.0, 0.0])
reaction('O- + C2H3O+ <=> O + CH2CHO', [1.000000e+18, 0.0, 0.0])
# Reaction 380
reaction('CHO3- + C2H3O+ <=> CH3CO + CO2 + OH', [2.000000e+18, 0.0, 0.0])
reaction('O- + CH5O+ <=> O + CH3 + H2O', [1.000000e+18, 0.0, 0.0])
# Reaction 381
reaction('CHO3- + CH5O+ <=> CH3OH + H2O + CO2', [2.000000e+18, 0.0, 0.0])
reaction('CHO3- + C2H3O+ <=> CH3CO + CO2 + OH', [2.000000e+18, 0.0, 0.0])
# Reaction 382
reaction('O2 + E- + O <=> O2- + O', [3.630000e+16, 0.0, 0.0])
reaction('CHO3- + CH5O+ <=> CH3OH + H2O + CO2', [2.000000e+18, 0.0, 0.0])
# Reaction 383
reaction('O2 + E- + O2 <=> O2- + O2', [1.520000e+21, -1.0, 1193.0])
reaction('O2 + E- + O <=> O2- + O', [3.627000e+16, 0.0, 0.0])
# Reaction 384
reaction('O2 + E- + H2O <=> O2- + H2O', [5.080000e+18, 0.0, 0.0])
reaction('O2 + E- + O2 <=> O2- + O2', [1.523000e+21, -1.0, 1192.4])
# Reaction 385
reaction('O2 + E- + N2 <=> O2- + N2', [3.590000e+21, -2.0, 138.52])
reaction('O2 + E- + H2O <=> O2- + H2O', [5.077000e+18, 0.0, 0.0])
# Reaction 386
three_body_reaction('E- + OH + M <=> OH- + M', [1.090000e+17, 0.0, 0.0],
efficiencies='AR:0.35 C:0.0 C2H:0.0 C2H2:0.0 C2H3:0.0 C2H3O+:0.0 C2H4:0.0 C2H5:0.0 C2H6:0.0 C3H7:0.0 C3H8:0.0 CH:0.0 CH2:0.0 CH2(S):0.0 CH2CHO:0.0 CH2CO:0.0 CH2O:0.0 CH2OH:0.0 CH3:0.0 CH3CHO:0.0 CH3CO:0.0 CH3O:0.0 CH3OH:0.0 CH4:3.0 CH5O+:0.0 CHO2-:0.0 CHO3-:0.0 CN:0.0 CO:0.75 CO2:1.5 CO3-:0.0 E-:0.0 H:0.0 H2:1.0 H2CN:0.0 H2O:6.5 H2O2:0.0 H3O+:0.0 HCCO:0.0 HCCOH:0.0 HCN:0.0 HCNN:0.0 HCNO:0.0 HCO:0.0 HCO+:0.0 HNCO:0.0 HNO:0.0 HO2:0.0 HOCN:0.0 N:0.0 N2:0.4 N2O:0.0 NCO:0.0 NH:0.0 NH2:0.0 NH3:0.0 NNH:0.0 NO:0.0 NO2:0.0 O:0.0 O-:0.0 O2:0.4 O2-:0.0 OH:0.0 OH-:0.0')
reaction('O2 + E- + N2 <=> O2- + N2', [3.590000e+21, -2.0, 139.1])
# Reaction 387
reaction('OH- + CO2 + O2 <=> CHO3- + O2', [2.760000e+20, 0.0, 0.0])
three_body_reaction('E- + OH + M <=> OH- + M', [1.088000e+17, 0.0, 0.0],
efficiencies='AR:0.35 C:0.0 C2H:0.0 C2H2:0.0 C2H3:0.0 C2H3O+:0.0 C2H4:0.0 C2H5:0.0 C2H5OH:0.0 C2H6:0.0 C3H7:0.0 C3H8:0.0 CH:0.0 CH2:0.0 CH2(S):0.0 CH2CHO:0.0 CH2CO:0.0 CH2O:0.0 CH2OH:0.0 CH3:0.0 CH3CHO:0.0 CH3CO:0.0 CH3O:0.0 CH3OH:0.0 CH4:3.0 CH5O+:0.0 CHO2-:0.0 CHO3-:0.0 CN:0.0 CO:0.75 CO2:1.5 CO3-:0.0 E-:0.0 H:0.0 H2:1.0 H2CN:0.0 H2O:6.5 H2O2:0.0 H3O+:0.0 HCCO:0.0 HCCOH:0.0 HCN:0.0 HCNN:0.0 HCNO:0.0 HCO:0.0 HCO+:0.0 HNCO:0.0 HNO:0.0 HO2:0.0 HOCN:0.0 N:0.0 N2:0.4 N2O:0.0 NCO:0.0 NH:0.0 NH2:0.0 NH3:0.0 NNH:0.0 NO:0.0 NO2:0.0 O:0.0 O-:0.0 O2:0.4 O2-:0.0 OH:0.0 OH-:0.0')
# Reaction 388
reaction('OH- + CO2 + H2O <=> CHO3- + H2O', [1.100000e+21, 0.0, 0.0])
reaction('OH- + CO2 + O2 <=> CHO3- + O2', [2.760000e+20, 0.0, 0.0])
# Reaction 389
reaction('E- + O + O2 <=> O- + O2', [3.630000e+16, 0.0, 0.0])
reaction('OH- + CO2 + H2O <=> CHO3- + H2O', [1.104000e+21, 0.0, 0.0])
# Reaction 390
reaction('E- + O + O <=> O- + O', [3.020000e+17, 0.0, 0.0])
reaction('E- + O + O2 <=> O- + O2', [3.627000e+16, 0.0, 0.0])
# Reaction 391
reaction('O- + CO2 + O2 <=> CO3- + O2', [1.120000e+20, 0.0, 0.0])
reaction('E- + O + O <=> O- + O', [3.021000e+17, 0.0, 0.0])
# Reaction 392
reaction('O- + CO2 + O2 <=> CO3- + O2', [1.123000e+20, 0.0, 0.0])

136
GRI30-Prager/grimech30.dat
View file

@ -15,7 +15,7 @@ NH2 NH3 NNH NO NO2 N2O HNO CN
HCN H2CN HCNN HCNO HOCN HNCO NCO N2
AR C3H7 C3H8 CH2CHO CH3CHO HCO+ H3O+ E-
C2H3O+ CH5O+ O2- OH- CO3- CHO2- O- CH3CO
CHO3-
CHO3- C2H5OH
END
!THERMO
! Insert GRI-Mech thermodynamics here or use in default file
@ -448,67 +448,68 @@ OH+C3H7<=>C2H5+CH2OH 2.410E+13 .000 .00
HO2+C3H7<=>O2+C3H8 2.550E+10 0.255 -943.00
HO2+C3H7=>OH+C2H5+CH2O 2.410E+13 .000 .00
CH3+C3H7<=>2C2H5 1.927E+13 -0.320 .00
CH + O <=> HCO+ + E- 2.51E11 0.00 1.70E3
HCO+ + E- <=> CO + H 7.40E18 -0.68 0.00
HCO+ + H2O <=> H3O+ + CO 1.51E15 0.00 0.00
H3O+ + E- <=> H2O + H 2.29E18 -0.50 0.00
H3O+ + E- <=> OH + H + H 7.95E21 -1.37 0.00
H3O+ + E- <=> H2 + OH 1.25E19 -0.50 0.00
H3O+ + E- <=> O + H2 + H 6.00E17 -0.30 0.00
H3O+ + C <=> HCO+ + H2 6.02E12 0.00 0.00
HCO+ + CH2CO <=> C2H3O+ + CO 1.26E15 -0.05 0.00
HCO+ + CH3 <=> C2H3O+ + H 7.76E14 -0.01 0.00
C2H3O+ + E- <=> CH2CO + H 2.29E18 -0.50 0.00
H3O+ + CH2CO <=> C2H3O+ + H2O 1.20E15 0.00 0.00
C2H3O+ + E- <=> CO + CH3 2.40E17 -0.05 0.00
C2H3O+ + O <=> HCO+ + CH2O 2.00E14 0.00 0.00
HCO+ + CH3OH <=> CH5O+ + CO 8.71E14 -0.06 0.00
H3O+ + CH3OH <=> CH5O+ + H2O 1.51E15 0.00 0.00
CH5O+ + E- <=> CH3OH + H 2.40E17 -0.05 0.00
CH5O+ + CH2CO <=> C2H3O+ + CH3OH 1.49E15 -0.08 -83.652
O2- + H2 <=> H2O2 + E- 6.02E14 0.00 0.00
O2- + H <=> HO2 + E- 7.23E14 0.00 0.00
O2- + OH <=> OH- + O2 6.02E13 0.00 0.00
O2- + H <=> OH- + O 1.08E15 0.00 0.00
OH- + O <=> HO2 + E- 1.20E14 0.00 0.00
OH- + H <=> H2O + E- 1.08E15 0.00 0.00
OH- + C <=> HCO + E- 3.00E14 0.00 0.00
OH- + CH <=> CH2O + E- 3.00E14 0.00 0.00
OH- + CH3 <=> CH3OH + E- 6.02E14 0.00 0.00
CO3- + H <=> OH- + CO2 1.02E14 0.00 0.00
CO3- + O <=> O2- + CO2 4.60E13 0.00 0.00
CHO2- + H <=> CO2 + H2 + E- 1.16E14 0.00 0.00
OH- + HCO <=> CHO2- + H 2.96E15 -0.14 -105.16
O- + C <=> CO + E- 3.01E14 0.00 0.00
O- + H2 <=> OH- + H 1.99E13 0.00 0.00
O- + CH4 <=> OH- + CH3 6.02E13 0.00 0.00
O- + H2O <=> OH- + OH 8.43E14 0.00 0.00
O- + CH2O <=> OH- + HCO 5.60E14 0.00 0.00
O- + CH2O <=> CHO2- + H 1.31E15 0.00 0.00
O- + C2H6 <=> C2H5 + OH- 6.13E15 -0.50 0.00
O- + H <=> OH + E- 3.01E14 0.00 0.00
O- + H2 <=> H2O + E- 4.22E14 0.00 0.00
O- + CH <=> HCO + E- 3.01E14 0.00 0.00
O- + CH2 <=> CH2O + E- 3.01E14 0.00 0.00
O- + CO <=> CO2 + E- 3.91E14 0.00 0.00
O- + O <=> O2 + E- 8.43E13 0.00 0.00
O- + C2H2 <=> CH2CO + E- 7.23E14 0.00 0.00
O- + H2O <=> H2O2 + E- 3.61E11 0.00 0.00
O2- + O <=> O- + O2 1.99E14 0.00 0.00
O2- + C2H3O+ <=> O2 + CH3CO 2.09E18 -0.50 0.00
O2- + C2H3O+ <=> O2 + CH2CO + H 1.00E18 0.00 0.00
O2- + CH5O+ <=> O2 + CH3 + H2O 1.00E18 0.00 0.00
O- + C2H3O+ <=> O + CH3CO 2.09E18 -0.50 0.00
O- + C2H3O+ <=> O + CH2CO + H 1.00E18 0.00 0.00
O- + C2H3O+ <=> O + CH2CHO 1.00E18 0.00 0.00
O- + CH5O+ <=> O + CH3 + H2O 1.00E18 0.00 0.00
CHO3- + C2H3O+ <=> CH3CO + CO2 + OH 2.00E18 0.00 0.00
CHO3- + CH5O+ <=> CH3OH + H2O + CO2 2.00E18 0.00 0.00
O2 + E- + O <=> O2- + O 3.63E16 0.00 0.00
O2 + E- + O2 <=> O2- + O2 1.52E21 -1.00 1.193E3
O2 + E- + H2O <=> O2- + H2O 5.08E18 0.00 0.00
O2 + E- + N2 <=> O2- + N2 3.59E21 -2.00 138.52
E- + OH + M <=> OH- + M 1.09E17 0.00 0.00
CH + O <=> HCO+ + E- 2.512E11 0.00 1.701E3
HCO+ + E- <=> CO + H 7.400E18 -0.68 0.00
HCO+ + H2O <=> H3O+ + CO 1.506E15 0.00 0.00
HCO+ + C2H5OH <=> H3O+ + CO + C2H4 6.000E14 0.00 0.00
H3O+ + E- <=> H2O + H 2.291E18 -0.50 0.00
H3O+ + E- <=> OH + H + H 7.949E21 -1.37 0.00
H3O+ + E- <=> H2 + OH 1.253E19 -0.50 0.00
H3O+ + E- <=> O + H2 + H 6.000E17 -0.30 0.00
H3O+ + C <=> HCO+ + H2 6.022E12 0.00 0.00
HCO+ + CH2CO <=> C2H3O+ + CO 1.259E15 -0.048 0.00
HCO+ + CH3 <=> C2H3O+ + H 7.763E14 -0.006 0.00
C2H3O+ + E- <=> CH2CO + H 2.291E18 -0.50 0.00
H3O+ + CH2CO <=> C2H3O+ + H2O 1.204E15 0.00 0.00
C2H3O+ + E- <=> CO + CH3 2.403E17 -0.05 0.00
C2H3O+ + O <=> HCO+ + CH2O 2.000E14 0.00 0.00
HCO+ + CH3OH <=> CH5O+ + CO 8.710E14 -0.056 0.00
H3O+ + CH3OH <=> CH5O+ + H2O 1.506E15 0.00 0.00
CH5O+ + E- <=> CH3OH + H 2.403E17 -0.05 0.00
CH5O+ + CH2CO <=> C2H3O+ + CH3OH 1.486E15 -0.077 -82.935
O2- + H2 <=> H2O2 + E- 6.022E14 0.00 0.00
O2- + H <=> HO2 + E- 7.226E14 0.00 0.00
O2- + OH <=> OH- + O2 6.022E13 0.00 0.00
O2- + H <=> OH- + O 1.084E15 0.00 0.00
OH- + O <=> HO2 + E- 1.204E14 0.00 0.00
OH- + H <=> H2O + E- 1.084E15 0.00 0.00
OH- + C <=> HCO + E- 3.001E14 0.00 0.00
OH- + CH <=> CH2O + E- 3.001E14 0.00 0.00
OH- + CH3 <=> CH3OH + E- 6.022E14 0.00 0.00
CO3- + H <=> OH- + CO2 1.020E14 0.00 0.00
CO3- + O <=> O2- + CO2 4.600E13 0.00 0.00
CHO2- + H <=> CO2 + H2 + E- 1.159E14 0.00 0.00
OH- + HCO <=> CHO2- + H 2.959E15 -0.14 -105.40
O- + C <=> CO + E- 3.011E14 0.00 0.00
O- + H2 <=> OH- + H 1.987E13 0.00 0.00
O- + CH4 <=> OH- + CH3 6.022E13 0.00 0.00
O- + H2O <=> OH- + OH 8.431E14 0.00 0.00
O- + CH2O <=> OH- + HCO 5.601E14 0.00 0.00
O- + CH2O <=> CHO2- + H 1.307E15 0.00 0.00
O- + C2H6 <=> C2H5 + OH- 6.130E15 -0.50 0.00
O- + H <=> OH + E- 3.011E14 0.00 0.00
O- + H2 <=> H2O + E- 4.215E14 0.00 0.00
O- + CH <=> HCO + E- 3.011E14 0.00 0.00
O- + CH2 <=> CH2O + E- 3.011E14 0.00 0.00
O- + CO <=> CO2 + E- 3.914E14 0.00 0.00
O- + O <=> O2 + E- 8.431E13 0.00 0.00
O- + C2H2 <=> CH2CO + E- 7.226E14 0.00 0.00
O- + H2O <=> H2O2 + E- 3.613E11 0.00 0.00
O2- + O <=> O- + O2 1.987E14 0.00 0.00
O2- + C2H3O+ <=> O2 + CH3CO 2.090E18 -0.50 0.00
O2- + C2H3O+ <=> O2 + CH2CO + H 1.000E18 0.00 0.00
O2- + CH5O+ <=> O2 + CH3 + H2O 1.000E18 0.00 0.00
O- + C2H3O+ <=> O + CH3CO 2.090E18 -0.50 0.00
O- + C2H3O+ <=> O + CH2CO + H 1.000E18 0.00 0.00
O- + C2H3O+ <=> O + CH2CHO 1.000E18 0.00 0.00
O- + CH5O+ <=> O + CH3 + H2O 1.000E18 0.00 0.00
CHO3- + C2H3O+ <=> CH3CO + CO2 + OH 2.000E18 0.00 0.00
CHO3- + CH5O+ <=> CH3OH + H2O + CO2 2.000E18 0.00 0.00
O2 + E- + O <=> O2- + O 3.627E16 0.00 0.00
O2 + E- + O2 <=> O2- + O2 1.523E21 -1.00 1.1924E3
O2 + E- + H2O <=> O2- + H2O 5.077E18 0.00 0.00
O2 + E- + N2 <=> O2- + N2 3.590E21 -2.00 139.10
E- + OH + M <=> OH- + M 1.088E17 0.00 0.00
H2/ 1.00/ H2O/ 6.50/ O2/ 0.40/ N2/ 0.40/ CO/ 0.75/ CO2/ 1.50/ CH4/ 3.00/
AR/ 0.35/ H/ 0/ O/ 0/ OH/ 0/ HO2/ 0/ H2O2/ 0/ C/ 0/ CH/ 0/ CH2/ 0/
CH2(S)/ 0/ CH3/ 0/ HCO/ 0/ CH2O/ 0/ CH2OH/ 0/ CH3O/ 0/ CH3OH/ 0/ C2H/ 0/
@ -517,9 +518,10 @@ N/ 0/ NH/ 0/ NH2/ 0/ NH3/ 0/ NNH/ 0/ NO/ 0/ NO2/ 0/ N2O/ 0/ HNO/ 0/ CN / 0/
HCN/ 0/ H2CN/ 0/ HCNN/ 0/ HCNO/ 0/ HOCN/ 0/ HNCO/ 0/ NCO/ 0/ C3H7/ 0/
C3H8/ 0/ CH2CHO/ 0/ CH3CHO/ 0/ HCO+/ 0/ H3O+/ 0/ E-/ 0/ C2H3O+/ 0/
CH5O+/ 0/ O2-/ 0/ OH-/ 0/ CO3-/ 0/ CHO2-/ 0/ O-/ 0/ CH3CO/ 0/ CHO3-/ 0/
OH- + CO2 + O2 <=> CHO3- + O2 2.76E20 0.00 0.00
OH- + CO2 + H2O <=> CHO3- + H2O 1.10E21 0.00 0.00
E- + O + O2 <=> O- + O2 3.63E16 0.00 0.00
E- + O + O <=> O- + O 3.02E17 0.00 0.00
O- + CO2 + O2 <=> CO3- + O2 1.12E20 0.00 0.00
C2H5OH/ 0/
OH- + CO2 + O2 <=> CHO3- + O2 2.760E20 0.00 0.00
OH- + CO2 + H2O <=> CHO3- + H2O 1.104E21 0.00 0.00
E- + O + O2 <=> O- + O2 3.627E16 0.00 0.00
E- + O + O <=> O- + O 3.021E17 0.00 0.00
O- + CO2 + O2 <=> CO3- + O2 1.123E20 0.00 0.00
END

1581
GRI30-Prager/grimech30.foam
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4
GRI30-Prager/thermo30.dat
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@ -263,4 +263,8 @@ CHO3- H 1C 1O 3E 1G 150.00 3500.50 244.14 1
0.85898553E+00 0.22417430E-01-0.19057265E-04 0.79286650E-08-0.13068742E-11 2
-0.90747270E+05 0.20231833E+02 0.88717739E+01-0.10001250E+00 0.73793575E-03 3
-0.22314617E-05 0.26289221E-08-0.91194014E+05-0.79640994E+01 4
C2H5OH L 8/88C 2H 6O 1 0G 200.000 6000.000 1000.00 1
0.65624365e+01 0.15204222e-01-0.53896795e-05 0.86225011e-09-0.51289787e-13 2
-0.31525621e+05-0.94730202e+01 0.48586957e+01-0.37401726e-02 0.69555378e-04 3
-0.88654796e-07 0.35168835e-10-0.29996132e+05 0.48018545e+01-0.28257829e+05 4
END

2498
GRI30-Prager/thermo30.foam
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1
GRI30-Prager/transport.dat
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@ -119,3 +119,4 @@ CH5O+ 2 417 3.69 1.7 0 2 ! APPROX
CO3- 2 436.000 3.970 0.000 0.000 2.000 ! APPROX to o2cho
CHO2- 2 244.000 3.763 0.000 2.650 2.100 ! APPROX to CO2
CHO3- 2 436.000 3.970 0.000 0.000 2.000 ! APPROX to o2cho
C2H5OH 2 417.000 3.690 1.690 5.110 2.000 ! APPROX to o2cho