generator: ctml2yaml
cantera-version: 3.0.0a1
date: Fri, 15 Jul 2022 21:15:46 -0700
input-files: [CH4.xml]

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

species:
- name: CH4
  composition: {C: 1.0, H: 4.0}
  note: '121286'
  thermo:
    model: NASA7
    temperature-ranges: [200.0, 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
    well-depth: 141.4
    diameter: 3.746
    dipole: 0.0
    polarizability: 2.6
    rotational-relaxation: 13.0
    dispersion-coefficient: 0.0
    quadrupole-polarizability: 0.0
- name: H2
  composition: {H: 2.0}
  note: '121286'
  thermo:
    model: NASA7
    temperature-ranges: [200.0, 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
    well-depth: 38.0
    diameter: 2.92
    dipole: 0.0
    polarizability: 0.79
    rotational-relaxation: 280.0
    dispersion-coefficient: 0.0
    quadrupole-polarizability: 0.0
- name: O2
  composition: {O: 2.0}
  note: '121386'
  thermo:
    model: NASA7
    temperature-ranges: [200.0, 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
    well-depth: 107.4
    diameter: 3.458
    dipole: 0.0
    polarizability: 1.6
    rotational-relaxation: 3.8
    dispersion-coefficient: 0.0
    quadrupole-polarizability: 0.0
- name: O
  composition: {O: 1.0}
  note: '120186'
  thermo:
    model: NASA7
    temperature-ranges: [200.0, 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
    well-depth: 80.0
    diameter: 2.75
    dipole: 0.0
    polarizability: 0.0
    rotational-relaxation: 0.0
    dispersion-coefficient: 0.0
    quadrupole-polarizability: 0.0
- name: H
  composition: {H: 1.0}
  note: '120186'
  thermo:
    model: NASA7
    temperature-ranges: [200.0, 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
    well-depth: 145.0
    diameter: 2.05
    dipole: 0.0
    polarizability: 0.0
    rotational-relaxation: 0.0
    dispersion-coefficient: 0.0
    quadrupole-polarizability: 0.0
- name: OH
  composition: {H: 1.0, O: 1.0}
  note: '121286'
  thermo:
    model: NASA7
    temperature-ranges: [200.0, 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
    well-depth: 80.0
    diameter: 2.75
    dipole: 0.0
    polarizability: 0.0
    rotational-relaxation: 0.0
    dispersion-coefficient: 0.0
    quadrupole-polarizability: 0.0
- name: HO2
  composition: {H: 1.0, O: 2.0}
  note: '20387'
  thermo:
    model: NASA7
    temperature-ranges: [200.0, 1000.0, 5000.0]
    data:
    - [2.979963, 4.996697e-03, -3.790997e-06, 2.354192e-09, -8.089024e-13, 176.2274,
      9.222724]
    - [4.072191, 2.131296e-03, -5.308145e-07, 6.112269e-11, -2.841165e-15, -157.9727,
      3.476029]
  transport:
    model: gas
    geometry: nonlinear
    well-depth: 107.4
    diameter: 3.458
    dipole: 0.0
    polarizability: 0.0
    rotational-relaxation: 1.0
    dispersion-coefficient: 0.0
    quadrupole-polarizability: 0.0
- name: H2O2
  composition: {H: 2.0, O: 2.0}
  note: '120186'
  thermo:
    model: NASA7
    temperature-ranges: [200.0, 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
    well-depth: 107.4
    diameter: 3.458
    dipole: 0.0
    polarizability: 0.0
    rotational-relaxation: 3.8
    dispersion-coefficient: 0.0
    quadrupole-polarizability: 0.0
- name: H2O
  composition: {H: 2.0, O: 1.0}
  note: '20387'
  thermo:
    model: NASA7
    temperature-ranges: [200.0, 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
    well-depth: 572.4
    diameter: 2.605
    dipole: 1.844
    polarizability: 0.0
    rotational-relaxation: 4.0
    dispersion-coefficient: 0.0
    quadrupole-polarizability: 0.0
- name: CO
  composition: {C: 1.0, O: 1.0}
  note: '121286'
  thermo:
    model: NASA7
    temperature-ranges: [200.0, 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
    well-depth: 98.1
    diameter: 3.65
    dipole: 0.0
    polarizability: 1.95
    rotational-relaxation: 1.8
    dispersion-coefficient: 0.0
    quadrupole-polarizability: 0.0
- name: CH3
  composition: {C: 1.0, H: 3.0}
  note: '121286'
  thermo:
    model: NASA7
    temperature-ranges: [200.0, 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
    well-depth: 144.0
    diameter: 3.8
    dipole: 0.0
    polarizability: 0.0
    rotational-relaxation: 0.0
    dispersion-coefficient: 0.0
    quadrupole-polarizability: 0.0
- name: CH2O
  composition: {C: 1.0, H: 2.0, O: 1.0}
  note: '121286'
  thermo:
    model: NASA7
    temperature-ranges: [200.0, 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
    well-depth: 498.0
    diameter: 3.59
    dipole: 0.0
    polarizability: 0.0
    rotational-relaxation: 2.0
    dispersion-coefficient: 0.0
    quadrupole-polarizability: 0.0
- name: HCO
  composition: {C: 1.0, H: 1.0, O: 1.0}
  note: '121286'
  thermo:
    model: NASA7
    temperature-ranges: [200.0, 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
    well-depth: 498.0
    diameter: 3.59
    dipole: 0.0
    polarizability: 0.0
    rotational-relaxation: 0.0
    dispersion-coefficient: 0.0
    quadrupole-polarizability: 0.0
- name: CH3O
  composition: {C: 1.0, H: 3.0, O: 1.0}
  note: '121686'
  thermo:
    model: NASA7
    temperature-ranges: [200.0, 1000.0, 3500.0]
    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
    well-depth: 417.0
    diameter: 3.69
    dipole: 1.7
    polarizability: 0.0
    rotational-relaxation: 2.0
    dispersion-coefficient: 0.0
    quadrupole-polarizability: 0.0
- name: CO2
  composition: {C: 1.0, O: 2.0}
  note: '121286'
  thermo:
    model: NASA7
    temperature-ranges: [200.0, 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
    well-depth: 244.0
    diameter: 3.763
    dipole: 0.0
    polarizability: 2.65
    rotational-relaxation: 2.1
    dispersion-coefficient: 0.0
    quadrupole-polarizability: 0.0
- name: N2
  composition: {N: 2.0}
  note: '121286'
  thermo:
    model: NASA7
    temperature-ranges: [200.0, 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
    well-depth: 97.53
    diameter: 3.621
    dipole: 0.0
    polarizability: 1.76
    rotational-relaxation: 4.0
    dispersion-coefficient: 0.0
    quadrupole-polarizability: 0.0

reactions:
- equation: H + O2 => O + OH
  rate-constant: {A: 2.0e+11, b: 0.0, Ea: 1.68e+04 cal/mol}
- equation: O + OH => O2 + H
  rate-constant: {A: 1.575e+10, b: 0.0, Ea: 690.0 cal/mol}
- equation: O + H2 => OH + H
  rate-constant: {A: 1.8e+07, b: 1.0, Ea: 8826.0 cal/mol}
- equation: OH + H => O + H2
  rate-constant: {A: 8.0e+06, b: 1.0, Ea: 6760.0 cal/mol}
- equation: H2 + OH => H2O + H
  rate-constant: {A: 1.17e+06, b: 1.3, Ea: 3626.0 cal/mol}
- equation: H2O + H => H2 + OH
  rate-constant: {A: 5.09e+06, b: 1.3, Ea: 1.8588e+04 cal/mol}
- equation: OH + OH => H2O + O
  rate-constant: {A: 6.0e+05, b: 1.3, Ea: 0.0 cal/mol}
- equation: H2O + O => OH + OH
  rate-constant: {A: 5.9e+06, b: 1.3, Ea: 1.7029e+04 cal/mol}
- equation: H + O2 + M => HO2 + M
  type: three-body
  rate-constant: {A: 2.3e+12, b: -0.8, Ea: 0.0 cal/mol}
  efficiencies: {CH4: 6.5, CO: 0.75, CO2: 1.5, H2O: 6.5, N2: 0.4, O2: 0.4}
- equation: H + HO2 => OH + OH
  rate-constant: {A: 1.5e+11, b: 0.0, Ea: 1004.0 cal/mol}
- equation: H + HO2 => H2 + O2
  rate-constant: {A: 2.5e+10, b: 0.0, Ea: 700.0 cal/mol}
- equation: OH + HO2 => H2O + O2
  rate-constant: {A: 2.0e+10, b: 0.0, Ea: 1000.0 cal/mol}
- equation: CO + OH => CO2 + H
  rate-constant: {A: 1.51e+04, b: 1.3, Ea: -758.0 cal/mol}
- equation: CO2 + H => CO + OH
  rate-constant: {A: 1.57e+06, b: 1.3, Ea: 2.2337e+04 cal/mol}
- equation: CH4 => CH3 + H
  rate-constant: {A: 2.3e+38, b: -7.0, Ea: 1.1436e+05 cal/mol}
- equation: CH3 + H => CH4
  rate-constant: {A: 1.9e+33, b: -7.0, Ea: 9050.0 cal/mol}
- equation: CH4 + H => CH3 + H2
  rate-constant: {A: 22.0, b: 3.0, Ea: 8750.0 cal/mol}
- equation: CH3 + H2 => CH4 + H
  rate-constant: {A: 0.957, b: 3.0, Ea: 8750.0 cal/mol}
- equation: CH4 + OH => CH3 + H2O
  rate-constant: {A: 1600.0, b: 2.1, Ea: 2460.0 cal/mol}
- equation: CH3 + H2O => CH4 + OH
  rate-constant: {A: 302.0, b: 2.1, Ea: 1.7422e+04 cal/mol}
- equation: CH3 + O => CH2O + H
  rate-constant: {A: 6.8e+10, b: 0.0, Ea: 0.0 cal/mol}
- equation: CH2O + H => HCO + H2
  rate-constant: {A: 2.5e+10, b: 0.0, Ea: 3991.0 cal/mol}
- equation: CH2O + OH => HCO + H2O
  rate-constant: {A: 3.0e+10, b: 0.0, Ea: 1195.0 cal/mol}
- equation: HCO + H => CO + H2
  rate-constant: {A: 4.0e+10, b: 0.0, Ea: 0.0 cal/mol}
- equation: HCO + M => CO + H + M
  type: three-body
  rate-constant: {A: 6.0e+11, b: 0.0, Ea: 1.47e+04 cal/mol}
  efficiencies: {CH4: 6.5, CO: 0.75, CO2: 1.5, H2O: 6.5, N2: 0.4, O2: 0.4}
- equation: CH3 + O2 => CH3O + O
  rate-constant: {A: 7.0e+09, b: 0.0, Ea: 2.5652e+04 cal/mol}
- equation: CH3O + H => CH2O + H2
  rate-constant: {A: 2.0e+10, b: 0.0, Ea: 0.0 cal/mol}
- equation: CH3O + M => CH2O + H + M
  type: three-body
  rate-constant: {A: 2.4e+10, b: 0.0, Ea: 2.8812e+04 cal/mol}
  efficiencies: {CH4: 6.5, CO: 0.75, CO2: 1.5, H2O: 6.5, N2: 0.4, O2: 0.4}
- equation: HO2 + HO2 => H2O2 + O2
  rate-constant: {A: 2.0e+09, b: 0.0, Ea: 0.0 cal/mol}
- equation: H2O2 + M => OH + OH + M
  type: three-body
  rate-constant: {A: 1.3e+14, b: 0.0, Ea: 4.55e+04 cal/mol}
  efficiencies: {CH4: 6.5, CO: 0.75, CO2: 1.5, H2O: 6.5, N2: 0.4, O2: 0.4}
- equation: OH + OH + M => H2O2 + M
  type: three-body
  rate-constant: {A: 9.86e+08, b: 0.0, Ea: -5070.0 cal/mol}
  efficiencies: {CH4: 6.5, CO: 0.75, CO2: 1.5, H2O: 6.5, N2: 0.4, O2: 0.4}
- equation: H2O2 + OH => H2O + HO2
  rate-constant: {A: 1.0e+10, b: 0.0, Ea: 1800.0 cal/mol}
- equation: H2O + HO2 => H2O2 + OH
  rate-constant: {A: 2.86e+10, b: 0.0, Ea: 3.279e+04 cal/mol}
- equation: OH + H + M => H2O + M
  type: three-body
  rate-constant: {A: 2.2e+16, b: -2.0, Ea: 0.0 cal/mol}
  efficiencies: {CH4: 6.5, CO: 0.75, CO2: 1.5, H2O: 6.5, N2: 0.4, O2: 0.4}
- equation: H + H + M => H2 + M
  type: three-body
  rate-constant: {A: 1.8e+12, b: -1.0, Ea: 0.0 cal/mol}
  efficiencies: {CH4: 6.5, CO: 0.75, CO2: 1.5, H2O: 6.5, N2: 0.4, O2: 0.4}