description: |-
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C1 fuel by GEVO (C13H28) mechanism
Developed by N. Zettervall
FOI, Sweden, 2022-03-15
FOI Report No: FOI-D–1169–SE

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generator: cti2yaml
cantera-version: 3.0.0a4
date: Mon, 24 Jun 2024 09:24:12 +0200
input-files: [Z79_C1_20220315.cti]

units: {length: cm, quantity: mol, activation-energy: cal/mol}

phases:
– name: gas
thermo: ideal-gas
elements: [H, O, C, N]
species: [C13H28, C13H27, C13H27O2, C13H26OOH, C13H26, C13ket, OOC13H26OOH,
C5H11CO, C2H5, C2H4, C2H3, C2H2, C2H, CH2, CH, CH4, CH3, CH3O, CH2O,
HCO, CO, CO2, O2, N2, H2O, H, O, OH, H2, HO2, H2O2]
kinetics: gas
reactions: all
transport: mixture-averaged
state:
T: 300.0
P: 1.01325e+05

species:
– name: C5H11CO
composition: {H: 11, C: 6, O: 1}
thermo:
model: NASA7
temperature-ranges: [300.0, 1000.0, 5000.0]
data:
– [2.14479069, 0.0617863563, -3.7413469e-05, 1.13283795e-08, -1.36917698e-12,
-1.43451172e+04, 22.3128045]
– [19.4783812, 0.0250466029, -8.54861346e-06, 1.32557944e-09, -7.68503296e-14,
-2.07923937e+04, -72.1995578]
transport:
model: gas
geometry: nonlinear
diameter: 6.009
well-depth: 498.6
dipole: 2.0
rotational-relaxation: 1.0
note: 2/29/96
– name: C2H5
composition: {H: 5, C: 2}
thermo:
model: NASA7
temperature-ranges: [300.0, 1000.0, 5000.0]
data:
– [4.30646568, -4.18658892e-03, 4.97142807e-05, -5.99126606e-08, 2.30509004e-11,
1.28416265e+04, 4.70720924]
– [1.95465642, 0.0173972722, -7.98206668e-06, 1.75217689e-09, -1.49641576e-13,
1.285752e+04, 13.4624343]
transport:
model: gas
geometry: nonlinear
diameter: 4.35
well-depth: 247.5
rotational-relaxation: 1.5
note: ‘000000’
– name: C2H4
composition: {H: 4, C: 2}
thermo:
model: NASA7
temperature-ranges: [300.0, 1000.0, 5000.0]
data:
– [3.95920148, -7.57052247e-03, 5.70990292e-05, -6.91588753e-08, 2.69884373e-11,
5089.77593, 4.09733096]
– [2.03611116, 0.0146454151, -6.71077915e-06, 1.47222923e-09, -1.25706061e-13,
4939.88614, 10.3053693]
transport:
model: gas
geometry: nonlinear
diameter: 3.496
well-depth: 238.4
rotational-relaxation: 1.5
note: ‘000000’
– name: C2H3
composition: {H: 3, C: 2}
thermo:
model: NASA7
temperature-ranges: [300.0, 1000.0, 5000.0]
data:
– [3.21246645, 1.51479162e-03, 2.59209412e-05, -3.57657847e-08, 1.47150873e-11,
3.48598468e+04, 8.51054025]
– [3.016724, 0.0103302292, -4.68082349e-06, 1.01763288e-09, -8.62607041e-14,
3.46128739e+04, 7.78732378]
transport:
model: gas
geometry: nonlinear
diameter: 3.721
well-depth: 265.3
rotational-relaxation: 1.0
note: ‘000000’
– name: C2H2
composition: {H: 2, C: 2}
thermo:
model: NASA7
temperature-ranges: [300.0, 1000.0, 5000.0]
data:
– [0.808681094, 0.0233615629, -3.55171815e-05, 2.80152437e-08, -8.50072974e-12,
2.64289807e+04, 13.9397051]
– [4.14756964, 5.96166664e-03, -2.37294852e-06, 4.67412171e-10, -3.61235213e-14,
2.59359992e+04, -1.23028121]
transport:
model: gas
geometry: linear
diameter: 3.721
well-depth: 265.3
rotational-relaxation: 2.5
note: ‘000000’
– name: C2H
composition: {H: 1, C: 2}
thermo:
model: NASA7
temperature-ranges: [300.0, 1000.0, 5000.0]
data:
– [2.88965733, 0.0134099611, -2.84769501e-05, 2.94791045e-08, -1.09331511e-11,
6.68393932e+04, 6.22296438]
– [3.16780652, 4.75221902e-03, -1.83787077e-06, 3.04190252e-10, -1.7723277e-14,
6.7121065e+04, 6.63589475]
transport:
model: gas
geometry: linear
diameter: 3.721
well-depth: 265.3
rotational-relaxation: 2.5
note: ‘000000’
– name: CH4
composition: {C: 1, H: 4}
thermo:
model: NASA7
temperature-ranges: [300.0, 1000.0, 5000.0]
data:
– [0.7787415, 0.01747668, -2.783409e-05, 3.049708e-08, -1.223931e-11,
-9825.229, 13.72219]
– [1.683479, 0.01023724, -3.875129e-06, 6.785585e-10, -4.503423e-14,
-1.008079e+04, 9.623395]
transport:
model: gas
geometry: nonlinear
diameter: 3.746
well-depth: 141.4
polarizability: 2.6
rotational-relaxation: 13
note: ‘121286’
– name: CH3O
composition: {C: 1, H: 3, O: 1}
thermo:
model: NASA7
temperature-ranges: [300.0, 1000.0, 3000.0]
data:
– [2.106204, 7.216595e-03, 5.338472e-06, -7.377636e-09, 2.075611e-12,
978.6011, 13.15218]
– [3.7708, 7.871497e-03, -2.656384e-06, 3.944431e-10, -2.112616e-14,
127.8325, 2.929575]
transport:
model: gas
geometry: nonlinear
diameter: 3.69
well-depth: 417
dipole: 1.7
rotational-relaxation: 2
note: ‘121686’
– name: CO2
composition: {C: 1, O: 2}
thermo:
model: NASA7
temperature-ranges: [300.0, 1000.0, 5000.0]
data:
– [2.275725, 9.922072e-03, -1.040911e-05, 6.866687e-09, -2.11728e-12,
-4.837314e+04, 10.18849]
– [4.453623, 3.140169e-03, -1.278411e-06, 2.393997e-10, -1.669033e-14,
-4.896696e+04, -0.9553959]
transport:
model: gas
geometry: linear
diameter: 3.763
well-depth: 244
polarizability: 2.65
rotational-relaxation: 2.1
note: ‘121286’
– name: CO
composition: {C: 1, O: 1}
thermo:
model: NASA7
temperature-ranges: [300.0, 1000.0, 5000.0]
data:
– [3.262452, 1.511941e-03, -3.881755e-06, 5.581944e-09, -2.474951e-12,
-1.431054e+04, 4.848897]
– [3.025078, 1.442689e-03, -5.630828e-07, 1.018581e-10, -6.910952e-15,
-1.426835e+04, 6.108218]
transport:
model: gas
geometry: linear
diameter: 3.65
well-depth: 98.1
polarizability: 1.95
rotational-relaxation: 1.8
note: ‘121286’
– name: HCO
composition: {H: 1, C: 1, O: 1}
thermo:
model: NASA7
temperature-ranges: [300.0, 1000.0, 5000.0]
data:
– [2.89833, 6.199147e-03, -9.623084e-06, 1.089825e-08, -4.574885e-12,
4159.922, 8.983614]
– [3.557271, 3.345573e-03, -1.335006e-06, 2.470573e-10, -1.713851e-14,
3916.324, 5.552299]
transport:
model: gas
geometry: nonlinear
diameter: 3.59
well-depth: 498
note: ‘121286’
– name: CH2O
composition: {C: 1, H: 2, O: 1}
thermo:
model: NASA7
temperature-ranges: [300.0, 1000.0, 5000.0]
data:
– [1.652731, 0.01263144, -1.888168e-05, 2.050031e-08, -8.413237e-12,
-1.48654e+04, 13.78482]
– [2.995606, 6.681321e-03, -2.628955e-06, 4.737153e-10, -3.212517e-14,
-1.532037e+04, 6.912572]
transport:
model: gas
geometry: nonlinear
diameter: 3.59
well-depth: 498
rotational-relaxation: 2
note: ‘121286’
– name: CH3
composition: {C: 1, H: 3}
thermo:
model: NASA7
temperature-ranges: [300.0, 1000.0, 5000.0]
data:
– [2.430443, 0.0111241, -1.68022e-05, 1.621829e-08, -5.864953e-12, 1.642378e+04,
6.789794]
– [2.844052, 6.137974e-03, -2.230345e-06, 3.785161e-10, -2.452159e-14,
1.643781e+04, 5.452697]
transport:
model: gas
geometry: linear
diameter: 3.8
well-depth: 144
note: ‘121286’
– name: CH2
composition: {C: 1, H: 2}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 3500.0]
data:
– [3.76267867, 9.68872143e-04, 2.79489841e-06, -3.85091153e-09, 1.68741719e-12,
4.60040401e+04, 1.56253185]
– [2.87410113, 3.65639292e-03, -1.40894597e-06, 2.60179549e-10, -1.87727567e-14,
4.6263604e+04, 6.17119324]
transport:
model: gas
geometry: linear
diameter: 3.8
well-depth: 144.0
note: L S/93
– name: CH
composition: {C: 1, H: 1}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 3500.0]
data:
– [3.48981665, 3.23835541e-04, -1.68899065e-06, 3.16217327e-09, -1.40609067e-12,
7.07972934e+04, 2.08401108]
– [2.87846473, 9.70913681e-04, 1.44445655e-07, -1.30687849e-10, 1.76079383e-14,
7.10124364e+04, 5.48497999]
transport:
model: gas
geometry: linear
diameter: 2.75
well-depth: 80.0
note: TPIS79
– name: O2
composition: {O: 2}
thermo:
model: NASA7
temperature-ranges: [300.0, 1000.0, 5000.0]
data:
– [3.212936, 1.127486e-03, -5.75615e-07, 1.313877e-09, -8.768554e-13,
-1005.249, 6.034738]
– [3.697578, 6.135197e-04, -1.258842e-07, 1.775281e-11, -1.136435e-15,
-1233.93, 3.189166]
transport:
model: gas
geometry: linear
diameter: 3.458
well-depth: 107.4
polarizability: 1.6
rotational-relaxation: 3.8
note: ‘121386’
– name: N2
composition: {N: 2}
thermo:
model: NASA7
temperature-ranges: [300.0, 1000.0, 5000.0]
data:
– [3.298677, 1.40824e-03, -3.963222e-06, 5.641515e-09, -2.444855e-12,
-1020.9, 3.950372]
– [2.92664, 1.487977e-03, -5.684761e-07, 1.009704e-10, -6.753351e-15,
-922.7977, 5.980528]
transport:
model: gas
geometry: linear
diameter: 3.621
well-depth: 97.53
polarizability: 1.76
rotational-relaxation: 4
note: ‘121286’
– name: H2O
composition: {H: 2, O: 1}
thermo:
model: NASA7
temperature-ranges: [300.0, 1000.0, 5000.0]
data:
– [3.386842, 3.474982e-03, -6.354696e-06, 6.968581e-09, -2.506588e-12,
-3.020811e+04, 2.590233]
– [2.672146, 3.056293e-03, -8.73026e-07, 1.200996e-10, -6.391618e-15,
-2.989921e+04, 6.862817]
transport:
model: gas
geometry: nonlinear
diameter: 2.605
well-depth: 572.4
dipole: 1.844
rotational-relaxation: 4
note: ‘20387’
– name: H
composition: {H: 1}
thermo:
model: NASA7
temperature-ranges: [300.0, 1000.0, 5000.0]
data:
– [2.5, 0.0, 0.0, 0.0, 0.0, 2.547163e+04, -0.4601176]
– [2.5, 0.0, 0.0, 0.0, 0.0, 2.547163e+04, -0.4601176]
transport:
model: gas
geometry: atom
diameter: 2.05
well-depth: 145
note: ‘120186’
– name: O
composition: {O: 1}
thermo:
model: NASA7
temperature-ranges: [300.0, 1000.0, 5000.0]
data:
– [2.946429, -1.638166e-03, 2.421032e-06, -1.602843e-09, 3.890696e-13,
2.914764e+04, 2.963995]
– [2.54206, -2.755062e-05, -3.102803e-09, 4.551067e-12, -4.368052e-16,
2.92308e+04, 4.920308]
transport:
model: gas
geometry: atom
diameter: 2.75
well-depth: 80
note: ‘120186’
– name: OH
composition: {O: 1, H: 1}
thermo:
model: NASA7
temperature-ranges: [300.0, 1000.0, 5000.0]
data:
– [3.637266, 1.85091e-04, -1.676165e-06, 2.387203e-09, -8.431442e-13,
3606.782, 1.35886]
– [2.88273, 1.013974e-03, -2.276877e-07, 2.174684e-11, -5.126305e-16,
3886.888, 5.595712]
transport:
model: gas
geometry: linear
diameter: 2.75
well-depth: 80
note: ‘121286’
– name: H2
composition: {H: 2}
thermo:
model: NASA7
temperature-ranges: [300.0, 1000.0, 5000.0]
data:
– [3.298124, 8.249442e-04, -8.143015e-07, -9.475434e-11, 4.134872e-13,
-1012.521, -3.294094]
– [2.991423, 7.000644e-04, -5.633829e-08, -9.231578e-12, 1.582752e-15,
-835.034, -1.35511]
transport:
model: gas
geometry: linear
diameter: 2.92
well-depth: 38
polarizability: 0.79
rotational-relaxation: 280
note: ‘121286’
– name: HO2
composition: {H: 1, O: 2}
thermo:
model: NASA7
temperature-ranges: [300.0, 1000.0, 5000.0]
data:
– [4.30179801, -4.74912051e-03, 2.11582891e-05, -2.42763894e-08, 9.29225124e-12,
294.80804, 3.71666245]
– [4.0172109, 2.23982013e-03, -6.3365815e-07, 1.1424637e-10, -1.07908535e-14,
111.856713, 3.78510215]
transport:
model: gas
geometry: nonlinear
diameter: 3.458
well-depth: 107.4
rotational-relaxation: 1.0
note: ‘000000’
– name: H2O2
composition: {H: 2, O: 2}
thermo:
model: NASA7
temperature-ranges: [300.0, 1000.0, 5000.0]
data:
– [3.388754, 6.569226e-03, -1.485013e-07, -4.625806e-09, 2.471515e-12,
-1.766315e+04, 6.785363]
– [4.573167, 4.336136e-03, -1.474689e-06, 2.348904e-10, -1.431654e-14,
-1.800696e+04, 0.501137]
transport:
model: gas
geometry: nonlinear
diameter: 3.458
well-depth: 107.4
rotational-relaxation: 3.8
note: ‘120186’
– name: C13H28
composition: {C: 13, H: 28}
thermo:
model: NASA7
temperature-ranges: [298.0, 1000.0, 3000.0]
data:
– [4.2177753, 0.093084201, 8.0710743e-05, -1.7453084e-07, 7.9970509e-11,
-4.7017836e+04, 18.436749]
– [33.64304, 0.067928091, -2.0546e-05, 2.4969564e-09, -6.9632051e-14,
-5.8361672e+04, -148.04048]
transport:
model: gas
geometry: nonlinear
diameter: 10.607
well-depth: 179.321
rotational-relaxation: 1.0
note: S07/15
– name: C13H27
composition: {H: 27, C: 13}
thermo:
model: NASA7
temperature-ranges: [300.0, 1385.0, 5000.0]
data:
– [-1.36787089, 0.137355348, -8.24076158e-05, 2.36421562e-08, -2.47435932e-12,
-1.67660539e+04, 48.3521895]
– [37.9688268, 0.0538719464, -1.82171263e-05, 2.80774503e-09, -1.6210842e-13,
-3.12144988e+04, -165.805933]
transport:
model: gas
geometry: nonlinear
diameter: 7.047
well-depth: 789.98
rotational-relaxation: 1.0
note: 1/2/7THERM
– name: C13H26
composition: {H: 26, C: 13}
thermo:
model: NASA7
temperature-ranges: [300.0, 1391.0, 5000.0]
data:
– [-2.96342681, 0.14399236, -9.61384015e-05, 3.30174473e-08, -4.6239819e-12,
-2.46345299e+04, 52.915887]
– [37.4002111, 0.0526230753, -1.78624319e-05, 2.75949863e-09, -1.59562499e-13,
-3.89405962e+04, -164.892663]
transport:
model: gas
geometry: nonlinear
diameter: 7.09
well-depth: 775.294
rotational-relaxation: 1.0
note: 1/22/7THERM
– name: C13H27O2
composition: {H: 27, C: 13, O: 2}
thermo:
model: NASA7
temperature-ranges: [300.0, 1000.0, 5000.0]
data:
– [5.31404, 0.0893873, 1.45351e-05, -7.4925e-08, 3.35325e-11, -2.98918e+04,
16.9741]
– [28.4782, 0.0537539, -1.68186e-05, 2.51367e-09, -1.47208e-13, -3.74118e+04,
-109.121]
transport:
model: gas
geometry: nonlinear
diameter: 7.102
well-depth: 805.031
rotational-relaxation: 1.0
note: ‘000000’
– name: C13H26OOH
composition: {H: 27, C: 13, O: 2}
thermo:
model: NASA7
temperature-ranges: [300.0, 1000.0, 5000.0]
data:
– [5.15231, 0.0997913, -1.80635e-05, -4.18435e-08, 2.22786e-11, -2.3838e+04,
19.3526]
– [29.2019, 0.0515917, -1.57327e-05, 2.30306e-09, -1.3264e-13, -3.11192e+04,
-108.855]
transport:
model: gas
geometry: nonlinear
diameter: 7.102
well-depth: 805.031
rotational-relaxation: 1.0
note: ‘000000’
– name: OOC13H26OOH
composition: {H: 27, C: 13, O: 4}
thermo:
model: NASA7
temperature-ranges: [300.0, 1000.0, 5000.0]
data:
– [0.481972, 0.14502, -9.99308e-05, 2.60422e-08, 1.19358e-12, -4.16875e+04,
41.3429]
– [35.0907, 0.051059, -1.54345e-05, 2.24627e-09, -1.28901e-13, -5.12675e+04,
-137.75]
transport:
model: gas
geometry: nonlinear
diameter: 7.457
well-depth: 877.052
rotational-relaxation: 1.0
note: ‘000000’
– name: C13ket
composition: {H: 26, C: 13, O: 3}
thermo:
model: NASA7
temperature-ranges: [300.0, 1000.0, 5000.0]
data:
– [8.80733, 0.0650623, 6.95058e-05, -1.26905e-07, 5.10991e-11, -6.65361e+04,
6.84155]
– [23.6731, 0.0616392, -2.09836e-05, 3.33166e-09, -2.0359e-13, -7.18258e+04,
-77.7662]
transport:
model: gas
geometry: nonlinear
diameter: 7.273
well-depth: 839.348
rotational-relaxation: 1.0
note: ‘000000’

reactions:
– equation: C13H28 => 4 C2H4 + 2 C2H5 + CH2 # Reaction 1
rate-constant: {A: 3.0e+11, b: 1.5, Ea: 62000}
– equation: C13H28 + O2 => C13H27 + HO2 # Reaction 2
rate-constant: {A: 2.0e+15, b: 0.0, Ea: 5.015e+04}
– equation: C13H28 + OH => C13H27 + H2O # Reaction 3
rate-constant: {A: 3.0e+07, b: 1.85, Ea: 58.5}
– equation: C13H28 + H => C13H27 + H2 # Reaction 4
rate-constant: {A: 2.0e+08, b: 2.0, Ea: 2500.0}
– equation: C13H28 + HO2 => C13H27 + H2O2 # Reaction 5
rate-constant: {A: 2.12e+14, b: 0.0, Ea: 1.769e+04}
– equation: C13H27 + O2 => C13H27O2 # Reaction 6
rate-constant: {A: 2.0e+11, b: 0.0, Ea: 5500.0}
– equation: C13H27O2 => C13H26OOH # Reaction 7
rate-constant: {A: 5.51e+13, b: 0.0, Ea: 1.9e+04}
– equation: C13H26OOH + O2 => OOC13H26OOH # Reaction 8
rate-constant: {A: 2.0e+11, b: 0.0, Ea: 0.0}
– equation: OOC13H26OOH => C13ket + OH # Reaction 9
rate-constant: {A: 8.91e+10, b: 0.0, Ea: 1.7e+04}
– equation: C13ket => CH2O + C5H11CO + OH + 3 C2H4 # Reaction 10
rate-constant: {A: 1.98e+16, b: 0.0, Ea: 4.1e+04}
– equation: C5H11CO + O2 => C2H5 + C2H4 + CH + CO + HO2 # Reaction 11
rate-constant: {A: 3.16e+13, b: 0.0, Ea: 1.0e+04}
– equation: C13H27 + O2 => C13H26 + HO2 # Reaction 12
rate-constant: {A: 3.16e+11, b: 0.0, Ea: 6000.0}
– equation: C13H26 + O2 => 4 C2H4 + C2H5 + CH2 + CH2O + HCO # Reaction 13
rate-constant: {A: 3.16e+13, b: 0.0, Ea: 1.0e+04}
– equation: C13H27 => 5 C2H4 + C2H5 + CH2 # Reaction 14
rate-constant: {A: 4.0e+13, b: 0.0, Ea: 2.881e+04}
– equation: ‘ C2H5 + M => C2H4 + H + M ‘ # Reaction 15
type: three-body
rate-constant: {A: 1.0e+15, b: 0, Ea: 31000}
– equation: ‘ C2H4 + H + M => C2H5 + M ‘ # Reaction 16
type: three-body
rate-constant: {A: 4.17e+10, b: 0, Ea: 11030}
– equation: ‘ C2H5 + H => CH3 + CH3 ‘ # Reaction 17
rate-constant: {A: 7.5e+14, b: 0, Ea: 0}
– equation: ‘ C2H4 => C2H2 + H2 ‘ # Reaction 18
rate-constant: {A: 1.0e+12, b: 0, Ea: 51000}
– equation: ‘ C2H4 + H => C2H5’ # Reaction 19
rate-constant: {A: 4.2e+13, b: 1, Ea: 6500}
– equation: ‘ C2H4 + O => HCO + CH3 ‘ # Reaction 20
rate-constant: {A: 3.31e+12, b: 0, Ea: 1130}
– equation: ‘ HCO + CH3 => C2H4 + O’ # Reaction 21
rate-constant: {A: 1.58e+11, b: 0, Ea: 25000}
– equation: ‘ C2H4 + OH => C2H3 + H2O ‘ # Reaction 22
rate-constant: {A: 4.79e+12, b: 0, Ea: 1230}
– equation: ‘ C2H3 + H2O => C2H4 + OH’ # Reaction 23
rate-constant: {A: 1.2e+12, b: 0, Ea: 14000}
– equation: ‘ C2H4 + CH3 => C2H3 + CH4’ # Reaction 24
rate-constant: {A: 1.0e+13, b: 0, Ea: 13000}
– equation: ‘ C2H3 + CH4 => C2H4 + CH3’ # Reaction 25
rate-constant: {A: 3.02e+13, b: 0, Ea: 12580}
– equation: ‘ C2H2 + H + M => C2H3 + M ‘ # Reaction 26
type: three-body
rate-constant: {A: 1.23e+11, b: 1, Ea: 10360}
– equation: ‘ C2H3 + H => C2H2 + H2 ‘ # Reaction 27
rate-constant: {A: 2.0e+13, b: 0, Ea: 2500}
– equation: ‘ C2H3 => C2H + H2 ‘ # Reaction 28
rate-constant: {A: 4.5e+13, b: 0, Ea: 30500}
– equation: ‘ C2H + H + M => C2H2 + M ‘ # Reaction 29
type: three-body
rate-constant: {A: 1.1e+09, b: 1, Ea: 770}
– equation: ‘ C2H2 + H => C2H + H2 ‘ # Reaction 30
rate-constant: {A: 2.0e+14, b: 0, Ea: 19000}
– equation: ‘ C2H2 + OH => C2H + H2O ‘ # Reaction 31
rate-constant: {A: 8.0e+12, b: 0, Ea: 5000}
– equation: ‘ C2H + H2O => C2H2 + OH ‘ # Reaction 32
rate-constant: {A: 5.37e+12, b: 0, Ea: 16360}
– equation: ‘ C2H2 + O => C2H + OH ‘ # Reaction 33
rate-constant: {A: 3.24e+15, b: 0.6, Ea: 12000}
– equation: ‘ C2H + OH => C2H2 + O ‘ # Reaction 34
rate-constant: {A: 2.95e+14, b: 0.6, Ea: 910}
– equation: ‘ C2H + O2 => HCO + CO ‘ # Reaction 35
rate-constant: {A: 1.0e+13, b: 0, Ea: 6500}
– equation: ‘ HCO + CO => C2H + O2 ‘ # Reaction 36
rate-constant: {A: 8.51e+12, b: 0, Ea: 138400}
– equation: H + O2 => OH + O # Reaction 37
rate-constant: {A: 1.7e+14, b: 0, Ea: 16800}
– equation: OH + O => H + O2 # Reaction 38
rate-constant: {A: 1.4e+13, b: 0, Ea: 690}
– equation: O + H2 => OH + H # Reaction 39
rate-constant: {A: 1.8e+10, b: 1, Ea: 8826}
– equation: OH + H => O + H2 # Reaction 40
rate-constant: {A: 8.0e+09, b: 1, Ea: 6760}
– equation: H2 + OH => H2O + H # Reaction 41
rate-constant: {A: 1.17e+09, b: 1.3, Ea: 3626}
– equation: H2O + H => H2 + OH # Reaction 42
rate-constant: {A: 7.0e+09, b: 1.3, Ea: 18588}
– equation: OH + OH => O + H2O # Reaction 43
rate-constant: {A: 6.0e+08, b: 1.3, Ea: 0}
– equation: O + H2O => OH + OH # Reaction 44
rate-constant: {A: 5.9e+09, b: 1.3, Ea: 17029}
– equation: H + O2 + M => HO2 + M # Reaction 45
type: three-body
rate-constant: {A: 8.0e+17, b: -0.8, Ea: 0}
efficiencies: {CH4: 6.5, CO: 0.75, CO2: 1.5, H2: 1, H2O: 6.5, N2: 0.4,
O2: 0.4}
– equation: H + HO2 => OH + OH # Reaction 46
rate-constant: {A: 1.5e+14, b: 0, Ea: 1004}
– equation: H + HO2 => H2 + O2 # Reaction 47
rate-constant: {A: 2.5e+13, b: 0, Ea: 700}
– equation: OH + HO2 => H2O + O2 # Reaction 48
rate-constant: {A: 2.0e+13, b: 0, Ea: 1000}
– equation: CO + OH => CO2 + H # Reaction 49
rate-constant: {A: 1.51e+07, b: 1.3, Ea: -758}
– equation: CO2 + H => CO + OH # Reaction 50
rate-constant: {A: 1.57e+09, b: 1.3, Ea: 20900}
– equation: CH4 (+ M) => CH3 + H (+ M) # Reaction 51
type: falloff
low-P-rate-constant: {A: 1.0e+17, b: 0, Ea: 86000}
high-P-rate-constant: {A: 6.3e+14, b: 0, Ea: 104000}
efficiencies: {C13H28: 3, CH4: 6.5, CO: 0.75, CO2: 1.5, H2: 1, H2O: 6.5,
N2: 0.4, O2: 0.4}
– equation: CH3 + H (+ M) => CH4 (+ M) # Reaction 52
type: falloff
low-P-rate-constant: {A: 8.25e+14, b: 0, Ea: -19310}
high-P-rate-constant: {A: 5.2e+12, b: 0, Ea: -1310}
efficiencies: {C13H28: 3, CH4: 6.5, CO: 0.75, CO2: 1.5, H2: 1, H2O: 6.5,
N2: 0.4, O2: 0.4}
– equation: CH4 + H => CH3 + H2 # Reaction 53
rate-constant: {A: 2.2e+04, b: 3, Ea: 8750}
– equation: CH3 + H2 => CH4 + H # Reaction 54
rate-constant: {A: 957.0, b: 3, Ea: 8750}
– equation: CH4 + OH => CH3 + H2O # Reaction 55
rate-constant: {A: 1.6e+06, b: 2.1, Ea: 2460}
– equation: CH3 + H2O => CH4 + OH # Reaction 56
rate-constant: {A: 3.02e+05, b: 2.1, Ea: 17422}
– equation: CH3 + O => CH2O + H # Reaction 57
rate-constant: {A: 6.8e+13, b: 0, Ea: 0}
– equation: CH2O + H => HCO + H2 # Reaction 58
rate-constant: {A: 5.0e+13, b: 0, Ea: 3991}
– equation: CH2O + OH => HCO + H2O # Reaction 59
rate-constant: {A: 1.2e+14, b: 0, Ea: 1100}
– equation: HCO + H => CO + H2 # Reaction 60
rate-constant: {A: 4.0e+13, b: 0, Ea: 0}
– equation: HCO + M => CO + H + M # Reaction 61
type: three-body
rate-constant: {A: 1.6e+14, b: 0, Ea: 14700}
– equation: CH3 + O2 => CH3O + O # Reaction 62
rate-constant: {A: 5.0e+13, b: 0, Ea: 25652}
– equation: CH3O + H => CH2O + H2 # Reaction 63
rate-constant: {A: 2.0e+13, b: 0, Ea: 0}
– equation: CH3O + M => CH2O + H + M # Reaction 64
type: three-body
rate-constant: {A: 2.4e+13, b: 0, Ea: 28812}
– equation: HO2 + HO2 => H2O2 + O2 # Reaction 65
rate-constant: {A: 8.0e+13, b: 0, Ea: 0}
– equation: H2O2 + M => OH + OH + M # Reaction 66
type: three-body
rate-constant: {A: 1.3e+17, b: 0, Ea: 45500}
– equation: OH + OH + M => H2O2 + M # Reaction 67
type: three-body
rate-constant: {A: 9.86e+14, b: 0, Ea: -5070}
– equation: H2O2 + OH => H2O + HO2 # Reaction 68
rate-constant: {A: 1.0e+13, b: 0, Ea: 1800}
– equation: H2O + HO2 => H2O2 + OH # Reaction 69
rate-constant: {A: 2.86e+13, b: 0, Ea: 32790}
– equation: OH + H + M => H2O + M # Reaction 70
type: three-body
rate-constant: {A: 2.2e+22, b: -2, Ea: 0}
– equation: H + H + M => H2 + M # Reaction 71
type: three-body
rate-constant: {A: 1.8e+18, b: -1, Ea: 0}
– equation: ‘ CH3 + OH => CH2 + H2O ‘ # Reaction 72
rate-constant: {A: 7.6e+06, b: 2.0, Ea: 5000}
– equation: ‘ CH2 + O => CO + H2 ‘ # Reaction 73
rate-constant: {A: 3.0e+13, b: 0, Ea: 0}
– equation: ‘ CH2 + OH => CH + H2O ‘ # Reaction 74
rate-constant: {A: 4.0e+07, b: 2.0, Ea: 3000}
– equation: ‘ CH + O => CO + H ‘ # Reaction 75
rate-constant: {A: 5.7e+13, b: 0, Ea: 0}
– equation: ‘ CH + OH => HCO + H ‘ # Reaction 76
rate-constant: {A: 3.0e+13, b: 0, Ea: 0}
– equation: ‘ CH + O2 => HCO + O ‘ # Reaction 77
rate-constant: {A: 3.3e+13, b: 0, Ea: 0}
– equation: ‘ CH + CO2 => HCO + CO ‘ # Reaction 78
rate-constant: {A: 8.4e+13, b: 0, Ea: 200}
– equation: CO2 + M => CO + O + M # Reaction 79
type: three-body
rate-constant: {A: 1.0e+10, b: 0, Ea: 45500}