description: |-
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Z87, Propane-air mechanism
Developed by N. Zettervall
FOI, Sweden, 2023-11-10

Zettervall, N., Ibron, C., Nordin-Bates., K., (2024)

Influence of low-temperature chemistry modelling on flame characterisics in a ducted rocket combustor

ICCFD 12, Kobe, Japan.

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generator: cti2yaml
cantera-version: 3.0.0a4
date: Thu, 21 Mar 2024 09:42:35 +0100
input-files: [Z87_20231110.cti]

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

phases:
– name: gas
thermo: ideal-gas
elements: [H, O, C, N]
species: [C3H8, N-C3H7, C3H6, C3H6OOH, OC3H5OOH, CH2CHO, C2H6,
C2H5, C2H4, C2H3, C2H2, C2H, CH4, CH3, CH3O, CH2, CH2O, CH, 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: C3H8
composition: {C: 3, H: 8}
thermo:
model: NASA7
temperature-ranges: [300.0, 1390.0, 5000.0]
data:
– [0.24087847, 0.0339548599, -1.60930874e-05, 2.83480628e-09, 2.78195172e-14,
-1.40362853e+04, 21.65008]
– [9.1554131, 0.0172574139, -5.85614868e-06, 9.04190155e-10, -5.22523772e-14,
-1.75762439e+04, -27.741851]
transport:
model: gas
geometry: nonlinear
diameter: 4.81
well-depth: 303.4
rotational-relaxation: 1.0
note: 8/12/15
– name: N-C3H7
composition: {C: 3, H: 7}
thermo:
model: NASA7
temperature-ranges: [298.0, 1000.0, 6000.0]
data:
– [-2.20120865, 0.0529641653, -7.23640506e-05, 6.3699694e-08, -2.29332581e-11,
1.15130744e+04, 34.3669174]
– [7.48614243, 0.0165769478, -5.74876481e-06, 9.04103694e-10, -5.30867231e-14,
8937.10008, -14.2595379]
transport:
model: gas
geometry: nonlinear
diameter: 4.81
well-depth: 303.4
rotational-relaxation: 1.0
note: 8/12/15
– name: C2H6
composition: {C: 2, H: 6}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
– [4.29142572, -5.50154901e-03, 5.99438458e-05, -7.08466469e-08, 2.68685836e-11,
-1.15222056e+04, 2.66678994]
– [4.04666411, 0.0153538802, -5.47039485e-06, 8.77826544e-10, -5.23167531e-14,
-1.24473499e+04, -0.968698313]
transport:
model: gas
geometry: nonlinear
diameter: 4.35
well-depth: 247.5
rotational-relaxation: 1.5
note: G8/88
– name: C3H6
composition: {C: 3, H: 6}
thermo:
model: NASA7
temperature-ranges: [298.0, 1000.0, 6000.0]
data:
– [-1.54606737, 0.0436553128, -5.61392417e-05, 4.98421927e-08, -1.84798923e-11,
2070.56233, 29.9232495]
– [6.59032304, 0.0152592866, -5.30369441e-06, 8.35510888e-10, -4.91215549e-14,
-247.481113, -11.5748238]
transport:
model: gas
geometry: nonlinear
diameter: 4.14
well-depth: 307.8
rotational-relaxation: 1.0
note: 8/12/15
– name: CH2CHO
composition: {C: 2, H: 3, O: 1}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
– [2.795026, 0.0101099472, 1.61750645e-05, -3.10303145e-08, 1.39436139e-11,
162.944975, 12.3646657]
– [6.53928338, 7.80238629e-03, -2.76413612e-06, 4.42098906e-10, -2.6295429e-14,
-1188.58659, -8.72091393]
transport:
model: gas
geometry: nonlinear
diameter: 3.97
well-depth: 436.0
rotational-relaxation: 2.0
note: T03/10
– name: OC3H5OOH
composition: {H: 6, C: 3, O: 3}
thermo:
model: NASA7
temperature-ranges: [300.0, 1000.0, 5000.0]
data:
– [0.768933034, 0.054690588, -4.65072405e-05, 2.03159585e-08, -3.58398999e-12,
-3.63238861e+04, 26.8291637]
– [17.0285271, 0.0130716784, -4.59310856e-06, 7.26135156e-10, -4.26658337e-14,
-4.16334217e+04, -59.2513577]
transport:
model: gas
geometry: nonlinear
diameter: 4.82
well-depth: 487.9
rotational-relaxation: 1.0
note: ‘000000’
– name: C3H6OOH
composition: {H: 7, C: 3, O: 2}
thermo:
model: NASA7
temperature-ranges: [300.0, 1000.0, 5000.0]
data:
– [1.91005011, 0.0411666833, -2.51630217e-05, 7.11856873e-09, -6.98838732e-13,
-1793.05093, 23.4514457]
– [14.613998, 0.0143723015, -4.88635144e-06, 7.5651962e-10, -4.38364992e-14,
-6461.01457, -45.7478245]
transport:
model: gas
geometry: nonlinear
diameter: 4.82
well-depth: 487.9
rotational-relaxation: 1.0
note: ‘000000’
– 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

reactions:
– equation: C3H8 (+ M) <=> CH3 + C2H5 (+ M) # Reaction 1
type: falloff
low-P-rate-constant: {A: 7.83e+18, b: 0.0, Ea: 6.497801e+04}
high-P-rate-constant: {A: 1.1e+17, b: 0.0, Ea: 8.439293e+04}
Troe: {A: 0.76, T3: 1900.0, T1: 38.0}
– equation: C3H8 + O2 <=> N-C3H7 + HO2 # Reaction 2
rate-constant: {A: 4.0e+13, b: 0.0, Ea: 3.703212e+04}
– equation: C3H8 + H <=> N-C3H7 + H2 # Reaction 3
rate-constant: {A: 1.33e+06, b: 2.54, Ea: 6761.47}
– equation: C3H8 + O <=> N-C3H7 + OH # Reaction 4
rate-constant: {A: 1.9e+05, b: 2.68, Ea: 3718.45}
– equation: C3H8 + OH <=> N-C3H7 + H2O # Reaction 5
rate-constant: {A: 1.0e+10, b: 1.0, Ea: 1599.9}
– equation: C3H8 + HO2 <=> N-C3H7 + H2O2 # Reaction 6
rate-constant: {A: 4.76e+04, b: 2.55, Ea: 1.64914e+04}
– equation: N-C3H7 (+ M) => CH3 + C2H4 (+ M) # Reaction 7
type: falloff
low-P-rate-constant: {A: 5.49e+49, b: -10.0, Ea: 4.577892e+04}
high-P-rate-constant: {A: 1.23e+13, b: -0.1, Ea: 4.121033e+04}
Troe: {A: -1.17, T3: 251.0, T1: 1.0e-15, T2: 1185.0}
– equation: H + C3H6 (+ M) <=> N-C3H7 (+ M) # Reaction 8
type: falloff
low-P-rate-constant: {A: 6.26e+38, b: -6.66, Ea: 7000.48}
high-P-rate-constant: {A: 1.33e+13, b: 0.0, Ea: 3260.04}
Troe: {A: 1.0, T3: 1000.0, T1: 1310.0, T2: 4.81e+04}
efficiencies: {CO2: 2.0, CO: 1.5, H2: 2.0, H2O: 6.0, CH4: 2.0, C2H6: 3.0}
– equation: N-C3H7 + O2 => C3H6 + HO2 # Reaction 9
rate-constant: {A: 3.5e+16, b: -1.6, Ea: 3500.0}
– equation: N-C3H7 + O2 <=> C3H6OOH # Reaction 10
rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.0}
– equation: C3H6 + OH => C2H5 + CH2O # Reaction 11
rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0}
– equation: C3H6 + O => C2H5 + HCO # Reaction 12
rate-constant: {A: 3.5e+07, b: 1.65, Ea: -972.75}
– equation: C2H3 + CH3 (+ M) <=> C3H6 (+ M) # Reaction 13
type: falloff
low-P-rate-constant: {A: 4.27e+58, b: -11.94, Ea: 9770.55}
high-P-rate-constant: {A: 2.5e+13, b: 0.0, Ea: 0.0}
Troe: {A: 0.175, T3: 1341.0, T1: 6.0e+04, T2: 1.014e+04}
efficiencies: {CO2: 2.0, CO: 1.5, H2: 2.0, H2O: 6.0, CH4: 2.0}
– equation: C3H6 + H => C2H4 + CH3 # Reaction 14
rate-constant: {A: 3.0e+21, b: -2.39, Ea: 1.318547e+04}
– equation: C3H6OOH + O2 <=> OC3H5OOH + OH # Reaction 15
rate-constant: {A: 1.5e+08, b: 0.0, Ea: -5500.0}
– equation: OC3H5OOH <=> CH2CHO + CH2O + OH # Reaction 16
rate-constant: {A: 1.0e+15, b: 0.0, Ea: 4.3e+04}
– equation: CH2CHO + H <=> CH3 + HCO # Reaction 17
rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0}
– equation: CH2CHO + O <=> CH2O + HCO # Reaction 18
rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0}
– equation: CH2CHO + O2 <=> CH2O + CO + OH # Reaction 19
rate-constant: {A: 3.0e+10, b: 0.0, Ea: 0.0}
– equation: CH2CHO <=> CH3 + CO # Reaction 20
rate-constant: {A: 1.17e+43, b: -9.8, Ea: 4.379995e+04}
– equation: C2H5 + O2 => C2H4 + HO2 # Reaction 21
rate-constant: {A: 7.5e+14, b: -1.0, Ea: 7799.95}
– equation: C2H4 + O2 => C2H3 + HO2 # Reaction 22
rate-constant: {A: 4.22e+13, b: 0.0, Ea: 5.76231e+04}
– equation: C2H4 + HO2 => C2H3 + H2O2 # Reaction 23
rate-constant: {A: 6.0e+12, b: 0.0, Ea: 8190.0}
– equation: ‘ C2H6 + H => C2H5 + H2 ‘ # Reaction 24
rate-constant: {A: 537, b: 3.5, Ea: 5200}
– equation: CH3 + CH3 => C2H6 # Reaction 25
rate-constant: {A: 8.0e+12, b: 0, Ea: 5000}
– equation: ‘ C2H5 + M => C2H4 + H + M ‘ # Reaction 26
type: three-body
rate-constant: {A: 2.0e+15, b: 0, Ea: 39000}
– equation: ‘ C2H4 + H + M => C2H5 + M ‘ # Reaction 27
type: three-body
rate-constant: {A: 4.17e+10, b: 0, Ea: 11030}
– equation: ‘ C2H5 + H => CH3 + CH3 ‘ # Reaction 28
rate-constant: {A: 5.0e+13, b: 0, Ea: 0}
– equation: ‘ C2H4 + O => HCO + CH3 ‘ # Reaction 29
rate-constant: {A: 3.31e+12, b: 0, Ea: 1130}
– equation: ‘ HCO + CH3 => C2H4 + O’ # Reaction 30
rate-constant: {A: 1.58e+11, b: 0, Ea: 31180}
– equation: ‘ C2H4 + OH => C2H3 + H2O ‘ # Reaction 31
rate-constant: {A: 4.79e+12, b: 0, Ea: 1230}
– equation: ‘ C2H3 + H2O => C2H4 + OH’ # Reaction 32
rate-constant: {A: 1.2e+12, b: 0, Ea: 14000}
– equation: ‘ C2H4 + CH3 => C2H3 + CH4’ # Reaction 33
rate-constant: {A: 1.0e+13, b: 0, Ea: 13000}
– equation: ‘ C2H3 + CH4 => C2H4 + CH3’ # Reaction 34
rate-constant: {A: 3.02e+13, b: 0, Ea: 12580}
– equation: ‘ C2H2 + H + M => C2H3 + M ‘ # Reaction 35
type: three-body
rate-constant: {A: 1.23e+11, b: 1, Ea: 10360}
– equation: ‘ C2H3 + H => C2H2 + H2 ‘ # Reaction 36
rate-constant: {A: 2.0e+13, b: 0, Ea: 2500}
– equation: ‘ C2H + H + M => C2H2 + M ‘ # Reaction 37
type: three-body
rate-constant: {A: 1.1e+09, b: 1, Ea: 770}
– equation: ‘ C2H2 + H => C2H + H2 ‘ # Reaction 38
rate-constant: {A: 2.0e+14, b: 0, Ea: 19000}
– equation: ‘ C2H2 + OH => C2H + H2O ‘ # Reaction 39
rate-constant: {A: 6.03e+12, b: 0, Ea: 7000}
– equation: ‘ C2H + H2O => C2H2 + OH ‘ # Reaction 40
rate-constant: {A: 5.37e+12, b: 0, Ea: 16360}
– equation: ‘ C2H2 + O => C2H + OH ‘ # Reaction 41
rate-constant: {A: 3.24e+15, b: 0.6, Ea: 17000}
– equation: ‘ C2H + OH => C2H2 + O ‘ # Reaction 42
rate-constant: {A: 2.95e+14, b: 0.6, Ea: 910}
– equation: ‘ C2H + O2 => HCO + CO ‘ # Reaction 43
rate-constant: {A: 1.0e+13, b: 0, Ea: 7000}
– equation: ‘ HCO + CO => C2H + O2 ‘ # Reaction 44
rate-constant: {A: 8.51e+12, b: 0, Ea: 138400}
– equation: H + O2 => OH + O # Reaction 45
rate-constant: {A: 1.8e+14, b: 0, Ea: 16800}
– equation: OH + O => H + O2 # Reaction 46
rate-constant: {A: 1.52e+13, b: 0, Ea: 690}
– equation: O + H2 => OH + H # Reaction 47
rate-constant: {A: 1.8e+10, b: 1, Ea: 8826}
– equation: OH + H => O + H2 # Reaction 48
rate-constant: {A: 8.0e+09, b: 1, Ea: 6760}
– equation: H2 + OH => H2O + H # Reaction 49
rate-constant: {A: 1.17e+09, b: 1.3, Ea: 3626}
– equation: H2O + H => H2 + OH # Reaction 50
rate-constant: {A: 6.0e+09, b: 1.3, Ea: 18200}
– equation: OH + OH => O + H2O # Reaction 51
rate-constant: {A: 6.0e+08, b: 1.3, Ea: 0}
– equation: O + H2O => OH + OH # Reaction 52
rate-constant: {A: 5.0e+09, b: 1.3, Ea: 15000}
– equation: H + O2 + M => HO2 + M # Reaction 53
type: three-body
rate-constant: {A: 1.1e+18, 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 54
rate-constant: {A: 1.5e+14, b: 0, Ea: 1004}
– equation: H + HO2 => H2 + O2 # Reaction 55
rate-constant: {A: 2.5e+13, b: 0, Ea: 700}
– equation: OH + HO2 => H2O + O2 # Reaction 56
rate-constant: {A: 2.0e+13, b: 0, Ea: 1000}
– equation: CO + OH => CO2 + H # Reaction 57
rate-constant: {A: 1.51e+07, b: 1.3, Ea: -758}
– equation: CO2 + H => CO + OH # Reaction 58
rate-constant: {A: 1.57e+09, b: 1.3, Ea: 19000}
– equation: CH4 (+ M) => CH3 + H (+ M) # Reaction 59
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: {C3H8: 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 60
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: {C3H8: 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 61
rate-constant: {A: 2.2e+04, b: 3, Ea: 8750}
– equation: CH3 + H2 => CH4 + H # Reaction 62
rate-constant: {A: 957.0, b: 3, Ea: 8750}
– equation: CH4 + OH => CH3 + H2O # Reaction 63
rate-constant: {A: 1.6e+06, b: 2.1, Ea: 2460}
– equation: CH3 + H2O => CH4 + OH # Reaction 64
rate-constant: {A: 3.02e+05, b: 2.1, Ea: 17422}
– equation: CH3 + O => CH2O + H # Reaction 65
rate-constant: {A: 6.8e+13, b: 0, Ea: 0}
– equation: CH2O + H => HCO + H2 # Reaction 66
rate-constant: {A: 9.0e+13, b: 0, Ea: 3991}
– equation: CH2O + OH => HCO + H2O # Reaction 67
rate-constant: {A: 6.0e+13, b: 0, Ea: 1050}
– equation: HCO + H => CO + H2 # Reaction 68
rate-constant: {A: 4.0e+13, b: 0, Ea: 0}
– equation: HCO + M => CO + H + M # Reaction 69
type: three-body
rate-constant: {A: 1.6e+14, b: 0, Ea: 14700}
– equation: CH3 + O2 => CH3O + O # Reaction 70
rate-constant: {A: 5.0e+12, b: 0, Ea: 25652}
– equation: CH3O + H => CH2O + H2 # Reaction 71
rate-constant: {A: 2.0e+13, b: 0, Ea: 0}
– equation: CH3O + M => CH2O + H + M # Reaction 72
type: three-body
rate-constant: {A: 2.4e+13, b: 0, Ea: 28812}
– equation: HO2 + HO2 => H2O2 + O2 # Reaction 73
rate-constant: {A: 8.0e+12, b: 0, Ea: 0}
– equation: H2O2 + M => OH + OH + M # Reaction 74
type: three-body
rate-constant: {A: 1.3e+17, b: 0, Ea: 45500}
– equation: OH + OH + M => H2O2 + M # Reaction 75
type: three-body
rate-constant: {A: 9.86e+14, b: 0, Ea: -5070}
– equation: H2O2 + OH => H2O + HO2 # Reaction 76
rate-constant: {A: 1.0e+13, b: 0, Ea: 1800}
– equation: H2O + HO2 => H2O2 + OH # Reaction 77
rate-constant: {A: 2.86e+13, b: 0, Ea: 32790}
– equation: OH + H + M => H2O + M # Reaction 78
type: three-body
rate-constant: {A: 2.2e+22, b: -2, Ea: 0}
– equation: H + H + M => H2 + M # Reaction 79
type: three-body
rate-constant: {A: 1.8e+18, b: -1, Ea: 0}
– equation: ‘ CH3 + OH => CH2 + H2O ‘ # Reaction 80
rate-constant: {A: 7.6e+06, b: 2.0, Ea: 5000}
– equation: ‘ CH2 + O => CO + H2 ‘ # Reaction 81
rate-constant: {A: 6.0e+13, b: 0, Ea: 0}
– equation: ‘ CH2 + OH => CH + H2O ‘ # Reaction 82
rate-constant: {A: 1.13e+07, b: 2.0, Ea: 3000}
– equation: ‘ CH + O => CO + H ‘ # Reaction 83
rate-constant: {A: 5.7e+13, b: 0, Ea: 0}
– equation: ‘ CH + OH => HCO + H ‘ # Reaction 84
rate-constant: {A: 3.0e+13, b: 0, Ea: 0}
– equation: ‘ CH + O2 => HCO + O ‘ # Reaction 85
rate-constant: {A: 3.3e+13, b: 0, Ea: 0}
– equation: ‘ CH + CO2 => HCO + CO ‘ # Reaction 86
rate-constant: {A: 2.5e+14, b: 0, Ea: 50}
– equation: CO2 + M => CO + O + M # Reaction 87
type: three-body
rate-constant: {A: 1.0e+10, b: 0, Ea: 45500}