description: |-
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C5 fuel (POSF12345)
Develped by N. Zetttervall
FOI, Sweden, 2023-03-24

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generator: cti2yaml
cantera-version: 3.0.0a4
date: Mon, 24 Jun 2024 09:28:02 +0200
input-files: [Z79_C5_20230324.cti]

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

phases:
– name: gas
thermo: ideal-gas
elements: [H, O, C, N]
species: [POSF12345, C10H18, C10H18O2, C10H17OOH, C10H17, C10ket, OOC10H17OOH,
C5H10CO, 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: POSF12345
composition: {C: 10, H: 19}
thermo:
model: NASA7
temperature-ranges: [298.0, 1000.0, 3000.0]
data:
– [5.9423847, 0.044303942, 1.1181572e-04, -1.820034e-07, 7.8981086e-11,
-2.7845352e+04, 6.2907639]
– [20.425438, 0.057119373, -2.2741666e-05, 4.641548e-09, -4.0493837e-13,
-3.4667656e+04, -81.659836]
transport:
model: gas
geometry: nonlinear
diameter: 9.078
well-depth: 176.521
rotational-relaxation: 1.0
note: S07/15
– name: C10H18
composition: {C: 10, H: 18}
thermo:
model: NASA7
temperature-ranges: [300.0, 1800.0, 3500.0]
data:
– [-10.2710769, 0.132926553, -8.95594797e-05, 2.98145803e-08, -3.92361417e-12,
-1.29819774e+04, 76.862793]
– [28.2109941, 0.0474108396, -1.82963852e-05, 3.42084161e-09, -2.57817125e-13,
-2.6835523e+04, -131.410203]
transport:
model: gas
geometry: nonlinear
diameter: 6.18
well-depth: 630.4
polarizability: 16.5
rotational-relaxation: 1.0
– name: C10H17
composition: {C: 10, H: 17}
thermo:
model: NASA7
temperature-ranges: [300.0, 1800.0, 3500.0]
data:
– [-13.9601308, 0.135630337, -9.23471594e-05, 3.11806495e-08, -4.16003241e-12,
5.4727806, 90.4971362]
– [28.5620333, 0.0411366392, -1.3602411e-05, 2.01592783e-09, -1.09376626e-13,
-1.53025063e+04, -139.641687]
transport:
model: gas
geometry: nonlinear
diameter: 6.18
well-depth: 630.4
polarizability: 16.5
rotational-relaxation: 1.0
– name: C10H18O2
composition: {C: 10, H: 18, O: 2}
thermo:
model: NASA7
temperature-ranges: [300.0, 1800.0, 3500.0]
data:
– [-6.00367537, 0.0893458584, -5.96731181e-05, 1.94862876e-08, -2.51427606e-12,
-1.08357738e+04, 55.6207021]
– [17.2379174, 0.0376978745, -1.66331315e-05, 3.54555182e-09, -3.00284988e-13,
-1.92027471e+04, -70.1676462]
transport:
model: gas
geometry: nonlinear
diameter: 6.18
well-depth: 630.4
polarizability: 16.5
rotational-relaxation: 1.0
– name: C10H17OOH
composition: {C: 10, H: 18, O: 2}
thermo:
model: NASA7
temperature-ranges: [300.0, 1800.0, 3500.0]
data:
– [-6.00367537, 0.0893458584, -5.96731181e-05, 1.94862876e-08, -2.51427606e-12,
-1.08357738e+04, 55.6207021]
– [17.2379174, 0.0376978745, -1.66331315e-05, 3.54555182e-09, -3.00284988e-13,
-1.92027471e+04, -70.1676462]
transport:
model: gas
geometry: nonlinear
diameter: 6.18
well-depth: 630.4
polarizability: 16.5
rotational-relaxation: 1.0
– name: OOC10H17OOH
composition: {C: 10, H: 18, O: 4}
thermo:
model: NASA7
temperature-ranges: [300.0, 1800.0, 3500.0]
data:
– [-6.00367537, 0.0893458584, -5.96731181e-05, 1.94862876e-08, -2.51427606e-12,
-1.08357738e+04, 55.6207021]
– [17.2379174, 0.0376978745, -1.66331315e-05, 3.54555182e-09, -3.00284988e-13,
-1.92027471e+04, -70.1676462]
transport:
model: gas
geometry: nonlinear
diameter: 6.18
well-depth: 630.4
polarizability: 16.5
rotational-relaxation: 1.0
– name: C10ket
composition: {C: 10, H: 17, O: 3}
thermo:
model: NASA7
temperature-ranges: [300.0, 1460.0, 3500.0]
data:
– [-8.02402159, 0.0895009509, -6.86853397e-05, 2.77298319e-08, -4.5089379e-12,
-3.06512867e+04, 52.2593733]
– [11.6022418, 0.0357303662, -1.34415882e-05, 2.50437459e-09, -1.89510289e-13,
-3.63821557e+04, -49.8532958]
transport:
model: gas
geometry: nonlinear
diameter: 6.18
well-depth: 630.4
polarizability: 16.5
rotational-relaxation: 1.0
– name: O
composition: {O: 1}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
– [3.1682671, -3.27931884e-03, 6.64306396e-06, -6.12806624e-09, 2.11265971e-12,
2.91222592e+04, 2.05193346]
– [2.54363697, -2.73162486e-05, -4.1902952e-09, 4.95481845e-12, -4.79553694e-16,
2.9226012e+04, 4.92229457]
transport:
model: gas
geometry: atom
diameter: 2.75
well-depth: 80.0
note: L1/90
– name: H
composition: {H: 1}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
– [2.5, 0.0, 0.0, 0.0, 0.0, 2.547366e+04, -0.44668285]
– [2.5, 0.0, 0.0, 0.0, 0.0, 2.547366e+04, -0.44668285]
transport:
model: gas
geometry: atom
diameter: 2.05
well-depth: 145.0
note: L6/94
– name: OH
composition: {H: 1, O: 1}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
– [3.99198424, -2.40106655e-03, 4.61664033e-06, -3.87916306e-09, 1.36319502e-12,
3368.89836, -0.103998477]
– [2.83853033, 1.10741289e-03, -2.94000209e-07, 4.20698729e-11, -2.4228989e-15,
3697.80808, 5.84494652]
transport:
model: gas
geometry: linear
diameter: 2.75
well-depth: 80.0
note: HYDROXYLRADIIU3/03
– name: H2
composition: {H: 2}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
– [2.34433112, 7.98052075e-03, -1.9478151e-05, 2.01572094e-08, -7.37611761e-12,
-917.935173, 0.683010238]
– [2.93286575, 8.26608026e-04, -1.46402364e-07, 1.54100414e-11, -6.888048e-16,
-813.065581, -1.02432865]
transport:
model: gas
geometry: linear
diameter: 2.92
well-depth: 38.0
polarizability: 0.79
rotational-relaxation: 280.0
note: REFELEMENTtpis78
– name: H2O
composition: {H: 2, O: 1}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
– [4.1986352, -2.0364017e-03, 6.5203416e-06, -5.4879269e-09, 1.771968e-12,
-3.0293726e+04, -0.84900901]
– [2.6770389, 2.9731816e-03, -7.7376889e-07, 9.4433514e-11, -4.2689991e-15,
-2.9885894e+04, 6.88255]
transport:
model: gas
geometry: nonlinear
diameter: 2.605
well-depth: 572.4
dipole: 1.844
rotational-relaxation: 4.0
note: L5/89
– name: HO2
composition: {H: 1, O: 2}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 5000.0]
data:
– [4.30179807, -4.74912097e-03, 2.11582905e-05, -2.42763914e-08, 9.29225225e-12,
264.018485, 3.7166622]
– [4.17228741, 1.88117627e-03, -3.46277286e-07, 1.94657549e-11, 1.76256905e-16,
31.0206839, 2.95767672]
transport:
model: gas
geometry: nonlinear
diameter: 3.458
well-depth: 107.4
rotational-relaxation: 1.0
note: T1/09
– name: H2O2
composition: {H: 2, O: 2}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
– [4.31515149, -8.47390622e-04, 1.76404323e-05, -2.26762944e-08, 9.08950158e-12,
-1.77067437e+04, 3.27373319]
– [4.57977305, 4.05326003e-03, -1.2984473e-06, 1.982114e-10, -1.13968792e-14,
-1.80071775e+04, 0.664970694]
transport:
model: gas
geometry: nonlinear
diameter: 3.458
well-depth: 107.4
rotational-relaxation: 3.8
note: T8/03
– name: N2
composition: {N: 2}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
– [3.53100528, -1.23660988e-04, -5.02999433e-07, 2.43530612e-09, -1.40881235e-12,
-1046.97628, 2.96747038]
– [2.95257637, 1.3969004e-03, -4.92631603e-07, 7.86010195e-11, -4.60755204e-15,
-923.948688, 5.87188762]
transport:
model: gas
geometry: linear
diameter: 3.621
well-depth: 97.53
polarizability: 1.76
rotational-relaxation: 4.0
note: REFELEMENTG8/02
– name: O2
composition: {O: 2}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
– [3.78245636, -2.99673416e-03, 9.84730201e-06, -9.68129509e-09, 3.24372837e-12,
-1063.94356, 3.65767573]
– [3.66096065, 6.56365811e-04, -1.41149627e-07, 2.05797935e-11, -1.29913436e-15,
-1215.97718, 3.41536279]
transport:
model: gas
geometry: linear
diameter: 3.458
well-depth: 107.4
polarizability: 1.6
rotational-relaxation: 3.8
note: REFELEMENTRUS89
– name: CH4
composition: {H: 4, C: 1}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
– [5.14825732, -0.013700241, 4.93749414e-05, -4.91952339e-08, 1.70097299e-11,
-1.02453222e+04, -4.63322726]
– [1.911786, 9.6026796e-03, -3.38387841e-06, 5.3879724e-10, -3.19306807e-14,
-1.00992136e+04, 8.48241861]
transport:
model: gas
geometry: nonlinear
diameter: 3.746
well-depth: 141.4
polarizability: 2.6
rotational-relaxation: 13.0
note: RRHOg8/99
– name: CH3
composition: {H: 3, C: 1}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
– [3.6571797, 2.1265979e-03, 5.4583883e-06, -6.6181003e-09, 2.4657074e-12,
1.6422716e+04, 1.6735354]
– [2.9781206, 5.797852e-03, -1.97558e-06, 3.072979e-10, -1.7917416e-14,
1.6509513e+04, 4.7224799]
transport:
model: gas
geometry: linear
diameter: 3.8
well-depth: 144.0
note: IU0702
– name: CH2
composition: {H: 2, C: 1}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
– [4.19331325, -2.33105184e-03, 8.15676451e-06, -6.62985981e-09, 1.93233199e-12,
5.03662246e+04, -0.74673431]
– [3.13501686, 2.89593926e-03, -8.1666809e-07, 1.13572697e-10, -6.36262835e-15,
5.05040504e+04, 4.06030621]
transport:
model: gas
geometry: linear
diameter: 3.8
well-depth: 144.0
note: SINGLETIU3/03
– name: CH
composition: {H: 1, C: 1}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
– [3.4897583, 3.243216e-04, -1.6899751e-06, 3.162842e-09, -1.4061803e-12,
7.0660755e+04, 2.0842841]
– [2.5209369, 1.7653639e-03, -4.614766e-07, 5.9289675e-11, -3.3474501e-15,
7.0994878e+04, 7.4051829]
transport:
model: gas
geometry: linear
diameter: 2.75
well-depth: 80.0
note: IU3/03
– name: CH3O
composition: {H: 3, C: 1, O: 1}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
– [3.71180502, -2.80463306e-03, 3.76550971e-05, -4.73072089e-08, 1.8658842e-11,
1307.72484, 6.57240864]
– [4.75779238, 7.44142474e-03, -2.69705176e-06, 4.38090504e-10, -2.63537098e-14,
390.139164, -1.96680028]
transport:
model: gas
geometry: nonlinear
diameter: 3.69
well-depth: 417.0
dipole: 1.7
rotational-relaxation: 2.0
note: METHOXYRADIU1/03
– name: CH2O
composition: {H: 2, C: 1, O: 1}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
– [4.79372312, -9.90833322e-03, 3.7321999e-05, -3.79285237e-08, 1.31772641e-11,
-1.43227879e+04, 0.602798058]
– [3.16952665, 6.1932056e-03, -2.25056366e-06, 3.6597566e-10, -2.20149458e-14,
-1.44922756e+04, 6.04207898]
transport:
model: gas
geometry: nonlinear
diameter: 3.59
well-depth: 498.0
rotational-relaxation: 2.0
note: Formaldehydeg8/88
– name: HCO
composition: {H: 1, C: 1, O: 1}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
– [4.2375461, -3.32075257e-03, 1.40030264e-05, -1.34239995e-08, 4.37416208e-12,
3872.41185, 3.30834869]
– [3.92001542, 2.52279324e-03, -6.71004164e-07, 1.05615948e-10, -7.43798261e-15,
3653.42928, 3.58077056]
transport:
model: gas
geometry: nonlinear
diameter: 3.59
well-depth: 498.0
note: T5/03
– name: CO
composition: {C: 1, O: 1}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
– [3.5795335, -6.1035369e-04, 1.0168143e-06, 9.0700586e-10, -9.0442449e-13,
-1.4344086e+04, 3.5084093]
– [3.0484859, 1.3517281e-03, -4.8579405e-07, 7.8853644e-11, -4.6980746e-15,
-1.4266117e+04, 6.0170977]
transport:
model: gas
geometry: linear
diameter: 3.65
well-depth: 98.1
polarizability: 1.95
rotational-relaxation: 1.8
note: RUS79
– name: CO2
composition: {C: 1, O: 2}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
– [2.356813, 8.9841299e-03, -7.1220632e-06, 2.4573008e-09, -1.4288548e-13,
-4.8371971e+04, 9.9009035]
– [4.6365111, 2.7414569e-03, -9.9589759e-07, 1.6038666e-10, -9.1619857e-15,
-4.9024904e+04, -1.9348955]
transport:
model: gas
geometry: linear
diameter: 3.763
well-depth: 244.0
polarizability: 2.65
rotational-relaxation: 2.1
note: L7/88
– name: C2H
composition: {H: 1, C: 2}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
– [2.89867676, 0.0132988489, -2.80733327e-05, 2.89484755e-08, -1.07502351e-11,
6.7061605e+04, 6.18547632]
– [3.66270248, 3.82492252e-03, -1.366325e-06, 2.1345504e-10, -1.23216848e-14,
6.7168379e+04, 3.92205792]
transport:
model: gas
geometry: linear
diameter: 4.1
well-depth: 209.0
rotational-relaxation: 2.5
note: T5/10
– name: C2H2
composition: {H: 2, C: 2}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
– [0.808679682, 0.0233615762, -3.55172234e-05, 2.80152958e-08, -8.50075165e-12,
2.64289808e+04, 13.9396761]
– [4.65878489, 4.88396667e-03, -1.60828888e-06, 2.46974544e-10, -1.38605959e-14,
2.57594042e+04, -3.99838194]
transport:
model: gas
geometry: linear
diameter: 4.1
well-depth: 209.0
rotational-relaxation: 2.5
note: acetyleneg1/91
– name: C2H3
composition: {H: 3, C: 2}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
– [3.36377642, 2.65765722e-04, 2.79620704e-05, -3.72986942e-08, 1.51590176e-11,
3.44749589e+04, 7.91510092]
– [4.15026763, 7.54021341e-03, -2.62997847e-06, 4.15974048e-10, -2.45407509e-14,
3.3856638e+04, 1.72812235]
transport:
model: gas
geometry: nonlinear
diameter: 4.1
well-depth: 209.0
rotational-relaxation: 1.0
note: VinylRadiATcT/A
– name: C2H4
composition: {H: 4, C: 2}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
– [3.95920063, -7.57051373e-03, 5.70989993e-05, -6.91588352e-08, 2.6988419e-11,
5089.77598, 4.09730213]
– [3.99182724, 0.0104833908, -3.71721342e-06, 5.94628366e-10, -3.53630386e-14,
4268.65851, -0.269081762]
transport:
model: gas
geometry: nonlinear
diameter: 3.971
well-depth: 280.8
rotational-relaxation: 1.5
note: g1/00
– name: C2H5
composition: {H: 5, C: 2}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
– [4.24185905, -3.56905235e-03, 4.82667202e-05, -5.85401009e-08, 2.25804514e-11,
1.29690344e+04, 4.44703782]
– [4.32195633, 0.0123930542, -4.3968096e-06, 7.03519917e-10, -4.18435239e-14,
1.21759475e+04, 0.171103809]
transport:
model: gas
geometry: nonlinear
diameter: 4.302
well-depth: 252.3
rotational-relaxation: 1.5
note: ethylradicIU1/07
– name: C5H10CO
composition: {H: 10, 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

reactions:
– equation: POSF12345 => 4 C2H4 + C2H3 # Reaction 1
rate-constant: {A: 3.0e+11, b: 1.5, Ea: 70000}
– equation: POSF12345 + O2 => C10H18 + HO2 # Reaction 2
rate-constant: {A: 2.0e+15, b: 0.0, Ea: 5.015e+04}
– equation: POSF12345 + OH => C10H18 + H2O # Reaction 3
rate-constant: {A: 3.0e+07, b: 1.85, Ea: 58.5}
– equation: POSF12345 + H => C10H18 + H2 # Reaction 4
rate-constant: {A: 2.0e+08, b: 2.0, Ea: 2500.0}
– equation: POSF12345 + HO2 => C10H18 + H2O2 # Reaction 5
rate-constant: {A: 2.12e+14, b: 0.0, Ea: 1.769e+04}
– equation: C10H18 + O2 => C10H18O2 # Reaction 6
rate-constant: {A: 2.0e+11, b: 0.0, Ea: 2700.0}
– equation: C10H18O2 => C10H17OOH # Reaction 7
rate-constant: {A: 5.51e+13, b: 0.0, Ea: 1.9e+04}
– equation: C10H17OOH + O2 => OOC10H17OOH # Reaction 8
rate-constant: {A: 2.0e+11, b: 0.0, Ea: 0.0}
– equation: OOC10H17OOH => C10ket + OH # Reaction 9
rate-constant: {A: 8.91e+10, b: 0.0, Ea: 1.7e+04}
– equation: C10ket => CH2O + C5H10CO + OH + C2H3 + CH # Reaction 10
rate-constant: {A: 1.98e+16, b: 0.0, Ea: 4.1e+04}
– equation: C5H10CO + O2 => 2 C2H4 + CH + CO + HO2 # Reaction 11
rate-constant: {A: 3.16e+13, b: 0.0, Ea: 1.0e+04}
– equation: C10H18 + O2 => C10H17 + HO2 # Reaction 12
rate-constant: {A: 3.16e+11, b: 0.0, Ea: 6000.0}
– equation: C10H17 + O2 => 3 C2H4 + C2H + 2 CH2O # Reaction 13
rate-constant: {A: 3.16e+13, b: 0.0, Ea: 1.0e+04}
– equation: C10H18 => 3 C2H4 + 2 C2H3 # 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: 32000}
– 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 => C2H3 + H ‘ # Reaction 18
rate-constant: {A: 1.0e+12, b: 0, Ea: 53000}
– equation: ‘ C2H4 + H => C2H5’ # Reaction 19
rate-constant: {A: 5.0e+13, b: 1, Ea: 4500}
– 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: 4.5e+14, b: 0, Ea: 2000}
– equation: ‘ C2H3 => C2H + H2 ‘ # Reaction 28
rate-constant: {A: 4.0e+12, b: 0, Ea: 42000}
– 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: 6800}
– 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: 1.62e+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: {POSF12345: 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: {POSF12345: 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}