generator: ctml2yaml
cantera-version: 2.6.0
date: Sun, 27 Nov 2022 17:54:46 +0800
input-files: [JMH2.xml]

phases:
- name: gas
  elements: [H, O, N]
  species: [H2, O2, H2O, O, OH, H, HO2, H2O2, N2]
  thermo: ideal-gas
  kinetics: gas
  reactions: all
  state: {T: 300.0 K, P: 1.01325e+05 Pa}
- name: gas_mix
  elements: [H, O, N]
  species: [H2, O2, H2O, O, OH, H, HO2, H2O2, N2]
  thermo: ideal-gas
  transport: mixture-averaged
  kinetics: gas
  reactions: all
  state: {T: 300.0 K, P: 1.01325e+05 Pa}
- name: gas_multi
  elements: [H, O, N]
  species: [H2, O2, H2O, O, OH, H, HO2, H2O2, N2]
  thermo: ideal-gas
  transport: multicomponent
  kinetics: gas
  reactions: all
  state: {T: 300.0 K, P: 1.01325e+05 Pa}

species:
- name: H2
  composition: {H: 2.0}
  note: u'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
- name: O2
  composition: {O: 2.0}
  note: u'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: 3.46
    dipole: 0.0
    polarizability: 1.6
    rotational-relaxation: 3.8
- name: H2O
  composition: {H: 2.0, O: 1.0}
  note: u'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: 2.6
    dipole: 1.84
    polarizability: 0.0
    rotational-relaxation: 4.0
- name: O
  composition: {O: 1.0}
  note: u'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
- name: OH
  composition: {H: 1.0, O: 1.0}
  note: u'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
- name: H
  composition: {H: 1.0}
  note: u'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
- name: HO2
  composition: {H: 1.0, O: 2.0}
  note: u'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: 3.46
    dipole: 0.0
    polarizability: 0.0
    rotational-relaxation: 1.0
- name: H2O2
  composition: {H: 2.0, O: 2.0}
  note: u'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: 3.46
    dipole: 0.0
    polarizability: 0.0
    rotational-relaxation: 3.8
- name: N2
  composition: {N: 2.0}
  note: u'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: 3.62
    dipole: 0.0
    polarizability: 1.76
    rotational-relaxation: 4.0

reactions:
- equation: H2 + O2 <=> HO2 + H
  rate-constant: {A: 1.0e+11, b: 0.0, Ea: 5.6e+04 cal/mol}
- equation: H + O2 <=> OH + O
  rate-constant: {A: 2.6e+11, b: 0.0, Ea: 1.68e+04 cal/mol}
- equation: O + H2 <=> OH + H
  rate-constant: {A: 1.8e+07, b: 1.0, Ea: 8900.0 cal/mol}
- equation: OH + H2 <=> H2O + H
  rate-constant: {A: 2.2e+10, b: 0.0, Ea: 5150.0 cal/mol}
- equation: OH + OH <=> H2O + O
  rate-constant: {A: 6.3e+09, b: 0.0, Ea: 1090.0 cal/mol}
- equation: H + OH + M <=> H2O + M
  type: three-body
  rate-constant: {A: 2.2e+16, b: -2.0, Ea: 0.0 cal/mol}
  efficiencies: {H2O: 6.0}
- equation: H + H + M <=> H2 + M
  type: three-body
  rate-constant: {A: 6.4e+11, b: -1.0, Ea: 0.0 cal/mol}
  efficiencies: {H2: 2.0, H2O: 6.0}
- equation: H + O + M <=> OH + M
  type: three-body
  rate-constant: {A: 6.0e+10, b: -0.6, Ea: 0.0 cal/mol}
  efficiencies: {H2O: 6.0}
- equation: H + O2 + M <=> HO2 + M
  type: three-body
  rate-constant: {A: 2.1e+09, b: 0.0, Ea: -1000.0 cal/mol}
  efficiencies: {H2: 2.0, H2O: 6.0}
- equation: HO2 + H <=> OH + OH
  rate-constant: {A: 1.4e+11, b: 0.0, Ea: 1080.0 cal/mol}
- equation: HO2 + H <=> H2O + O
  rate-constant: {A: 1.0e+10, b: 0.0, Ea: 1080.0 cal/mol}
- equation: HO2 + O <=> O2 + OH
  rate-constant: {A: 1.5e+10, b: 0.0, Ea: 950.0 cal/mol}
- equation: HO2 + OH <=> H2O + O2
  rate-constant: {A: 8.0e+09, b: 0.0, Ea: 0.0 cal/mol}
- equation: HO2 + HO2 <=> H2O2 + O2
  rate-constant: {A: 2.0e+09, b: 0.0, Ea: 0.0 cal/mol}
- equation: H + H2O2 <=> H2 + HO2
  rate-constant: {A: 1.4e+09, b: 0.0, Ea: 3600.0 cal/mol}
- equation: O + H2O2 <=> OH + HO2
  rate-constant: {A: 1.4e+10, b: 0.0, Ea: 6400.0 cal/mol}
- equation: OH + H2O2 <=> H2O + HO2
  rate-constant: {A: 6.1e+09, b: 0.0, Ea: 1430.0 cal/mol}
- equation: H2O2 + M <=> OH + OH + M
  type: three-body
  rate-constant: {A: 1.2e+14, b: 0.0, Ea: 4.55e+04 cal/mol}
  efficiencies: {H2O: 15.0}
- equation: O + O + M <=> O2 + M
  type: three-body
  rate-constant: {A: 6.0e+07, b: 0.0, Ea: -1800.0 cal/mol}