description: |-
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Z46, methane mechanism

Developed by N. Zettervall
2022-05-02, FOI, Sweden

Report number: FOI-D–1152–SE

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Thermo data from GOOS BURCAT
Transport data from USCII C2H4

generator: cti2yaml
cantera-version: 3.0.0a4
date: Mon, 24 Jun 2024 10:43:51 +0200
input-files: [Z46_CH4_20220502.cti]

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

phases:
– name: gas
thermo: ideal-gas
elements: [H, O, C, N]
species: [CH4, O2, N2, H2O, CO2, H, O, OH, HO2, H2, CO, H2O2, HCO, CH2O,
CH3, CH3O, CH2, CH]
kinetics: gas
reactions: all
transport: mixture-averaged
state:
T: 300.0
P: 1.01325e+05

species:
– 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

reactions:
– equation: H + O2 => OH + O # Reaction 1
rate-constant: {A: 1.55e+14, b: 0, Ea: 16800}
– equation: OH + O => H + O2 # Reaction 2
rate-constant: {A: 1.2e+13, b: 0, Ea: 690}
– equation: O + H2 => OH + H # Reaction 3
rate-constant: {A: 1.8e+10, b: 1, Ea: 8826}
– equation: OH + H => O + H2 # Reaction 4
rate-constant: {A: 8.0e+09, b: 1, Ea: 6760}
– equation: H2 + OH => H2O + H # Reaction 5
rate-constant: {A: 1.17e+09, b: 1.3, Ea: 3626}
– equation: H2O + H => H2 + OH # Reaction 6
rate-constant: {A: 5.09e+09, b: 1.3, Ea: 18588}
– equation: OH + OH => O + H2O # Reaction 7
rate-constant: {A: 6.0e+08, b: 1.3, Ea: 0}
– equation: O + H2O => OH + OH # Reaction 8
rate-constant: {A: 5.9e+09, b: 1.3, Ea: 17029}
– equation: H + O2 + M => HO2 + M # Reaction 9
type: three-body
rate-constant: {A: 1.6e+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 10
rate-constant: {A: 1.5e+14, b: 0, Ea: 1004}
– equation: H + HO2 => H2 + O2 # Reaction 11
rate-constant: {A: 2.5e+13, b: 0, Ea: 700}
– equation: OH + HO2 => H2O + O2 # Reaction 12
rate-constant: {A: 2.0e+13, b: 0, Ea: 1000}
– equation: CO + OH => CO2 + H # Reaction 13
rate-constant: {A: 1.51e+07, b: 1.3, Ea: -758}
– equation: CO2 + H => CO + OH # Reaction 14
rate-constant: {A: 1.57e+09, b: 1.3, Ea: 21000}
– equation: CH4 (+ M) => CH3 + H (+ M) # Reaction 15
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: {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 16
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: {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 17
rate-constant: {A: 2.2e+04, b: 3, Ea: 8750}
– equation: CH3 + H2 => CH4 + H # Reaction 18
rate-constant: {A: 957.0, b: 3, Ea: 8750}
– equation: CH4 + OH => CH3 + H2O # Reaction 19
rate-constant: {A: 1.6e+06, b: 2.1, Ea: 2460}
– equation: CH3 + H2O => CH4 + OH # Reaction 20
rate-constant: {A: 3.02e+05, b: 2.1, Ea: 17422}
– equation: CH3 + O => CH2O + H # Reaction 21
rate-constant: {A: 6.8e+13, b: 0, Ea: 0}
– equation: CH2O + H => HCO + H2 # Reaction 22
rate-constant: {A: 9.0e+13, b: 0, Ea: 3991}
– equation: CH2O + OH => HCO + H2O # Reaction 23
rate-constant: {A: 3.0e+13, b: 0, Ea: 1195}
– equation: HCO + H => CO + H2 # Reaction 24
rate-constant: {A: 4.0e+13, b: 0, Ea: 0}
– equation: HCO + M => CO + H + M # Reaction 25
type: three-body
rate-constant: {A: 1.6e+14, b: 0, Ea: 14700}
– equation: CH3 + O2 => CH3O + O # Reaction 26
rate-constant: {A: 4.0e+13, b: 0, Ea: 25652}
– equation: CH3O + H => CH2O + H2 # Reaction 27
rate-constant: {A: 2.0e+13, b: 0, Ea: 0}
– equation: CH3O + M => CH2O + H + M # Reaction 28
type: three-body
rate-constant: {A: 2.4e+13, b: 0, Ea: 28812}
– equation: HO2 + HO2 => H2O2 + O2 # Reaction 29
rate-constant: {A: 8.0e+13, b: 0, Ea: 0}
– equation: H2O2 + M => OH + OH + M # Reaction 30
type: three-body
rate-constant: {A: 1.3e+17, b: 0, Ea: 45500}
– equation: OH + OH + M => H2O2 + M # Reaction 31
type: three-body
rate-constant: {A: 9.86e+14, b: 0, Ea: -5070}
– equation: H2O2 + OH => H2O + HO2 # Reaction 32
rate-constant: {A: 1.0e+13, b: 0, Ea: 1800}
– equation: H2O + HO2 => H2O2 + OH # Reaction 33
rate-constant: {A: 2.86e+13, b: 0, Ea: 32790}
– equation: OH + H + M => H2O + M # Reaction 34
type: three-body
rate-constant: {A: 2.2e+22, b: -2, Ea: 0}
– equation: H + H + M => H2 + M # Reaction 35
type: three-body
rate-constant: {A: 1.8e+18, b: -1, Ea: 0}
– equation: ‘ CH3 + OH => CH2 + H2O ‘ # Reaction 36
rate-constant: {A: 7.6e+06, b: 2.0, Ea: 5000}
– equation: ‘ CH2 + O => CO + H2 ‘ # Reaction 37
rate-constant: {A: 3.0e+13, b: 0, Ea: 0}
– equation: ‘ CH2 + OH => CH + H2O ‘ # Reaction 38
rate-constant: {A: 1.13e+07, b: 2.0, Ea: 3000}
– equation: ‘ CH + O => CO + H ‘ # Reaction 39
rate-constant: {A: 5.7e+13, b: 0, Ea: 0}
– equation: ‘ CH + OH => HCO + H ‘ # Reaction 40
rate-constant: {A: 3.0e+13, b: 0, Ea: 0}
– equation: ‘ CH + O2 => HCO + O ‘ # Reaction 41
rate-constant: {A: 3.3e+13, b: 0, Ea: 0}
– equation: ‘ CH + CO2 => HCO + CO ‘ # Reaction 42
rate-constant: {A: 8.4e+13, b: 0, Ea: 200}
– equation: CH4 + HO2 => CH3 + H2O2 # Reaction 43
rate-constant: {A: 11.3, b: 3.74, Ea: 1.401e+04}
– equation: CH3 + HO2 => CH4 + O2 # Reaction 44
rate-constant: {A: 1.16e+05, b: 2.23, Ea: -3022.0}
– equation: CO2 + M => CO + O + M # Reaction 45
type: three-body
rate-constant: {A: 1.0e+10, b: 0, Ea: 45500}
– equation: CH4 + O2 => CH3 + HO2 # Reaction 46
rate-constant: {A: 1.0e+05, b: 2.23, Ea: 5.8e+04}