description: |-
  "" Model reaction mechanism for  one-step model of stoichiometric

generator: cti2yaml
cantera-version: 2.6.0
date: Mon, 02 Jan 2023 22:33:08 -0800
input-files: [pentane_one_step.cti]

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

phases:
- name: pentane-one-step
  thermo: ideal-gas
  elements: [C, H, O, N]
  species: [N2, O2, H2O, NC5H12, CO2]
  kinetics: gas
  reactions: all
  state:
    T: 300.0
    P: 1.01325e+05

species:
- name: N2
  composition: {N: 2}
  thermo:
    model: NASA7
    temperature-ranges: [300.0, 1000.0, 5000.0]
    data:
    - [3.298677, 1.4082404e-03, -3.963222e-06, 5.641515e-09, -2.444854e-12,
      -1020.8999, 3.950372]
    - [2.92664, 1.4879768e-03, -5.68476e-07, 1.0097038e-10, -6.753351e-15,
      -922.7977, 5.980528]
  transport:
    model: gas
    geometry: linear
    diameter: 3.621
    well-depth: 97.53
    polarizability: 1.76
    rotational-relaxation: 4.0
  note: '121286'
- name: H2O
  composition: {H: 2, O: 1}
  thermo:
    model: NASA7
    temperature-ranges: [200.0, 1000.0, 3500.0]
    data:
    - [4.19864056, -2.0364341e-03, 6.52040211e-06, -5.48797062e-09, 1.77197817e-12,
      -3.02937267e+04, -0.849032208]
    - [3.03399249, 2.17691804e-03, -1.64072518e-07, -9.7041987e-11, 1.68200992e-14,
      -3.00042971e+04, 4.9667701]
  transport:
    model: gas
    geometry: nonlinear
    diameter: 2.605
    well-depth: 572.4
    dipole: 1.844
    rotational-relaxation: 4.0
  note: L8/89
- name: CO2
  composition: {C: 1, O: 2}
  thermo:
    model: NASA7
    temperature-ranges: [200.0, 1000.0, 3500.0]
    data:
    - [2.35677352, 8.98459677e-03, -7.12356269e-06, 2.45919022e-09, -1.43699548e-13,
      -4.83719697e+04, 9.90105222]
    - [3.85746029, 4.41437026e-03, -2.21481404e-06, 5.23490188e-10, -4.72084164e-14,
      -4.8759166e+04, 2.27163806]
  transport:
    model: gas
    geometry: linear
    diameter: 3.763
    well-depth: 244.0
    polarizability: 2.65
    rotational-relaxation: 2.1
  note: L7/88
- name: NC5H12
  composition: {H: 12, C: 5}
  thermo:
    model: NASA7
    temperature-ranges: [300.0, 1590.0, 5000.0]
    data:
    - [-0.619842877, 0.0599868693, -3.43140207e-05, 9.39962973e-09, -9.45023617e-13,
      -1.99065044e+04, 29.0331291]
    - [15.7249715, 0.0261097423, -8.91028314e-06, 1.38114378e-09, -8.00388502e-14,
      -2.60565715e+04, -60.3376362]
  transport:
    model: gas
    geometry: nonlinear
    diameter: 5.445
    well-depth: 458.182
    rotational-relaxation: 1.0
  note: SDT18
- name: O2
  composition: {O: 2}
  thermo:
    model: NASA7
    temperature-ranges: [200.0, 1000.0, 3500.0]
    data:
    - [3.78245636, -2.99673416e-03, 9.84730201e-06, -9.68129509e-09, 3.24372837e-12,
      -1063.94356, 3.65767573]
    - [3.28253784, 1.48308754e-03, -7.57966669e-07, 2.09470555e-10, -2.16717794e-14,
      -1088.45772, 5.45323129]
  transport:
    model: gas
    geometry: linear
    diameter: 3.458
    well-depth: 107.4
    polarizability: 1.6
    rotational-relaxation: 3.8
  note: TPIS89

reactions:
- equation: ' NC5H12 + 8 O2 => 5 CO2 + 6 H2O'  # Reaction 1
  rate-constant: {A: 6.3e+12, b: 0.0, Ea: 34610}
  orders: {NC5H12: 0.71, O2: 1.1, N2: -0.13}
  negative-orders: true
  nonreactant-orders: true
