description: |-
  nits(length = "cm", time = "s", quantity = "mol", act_energy = "cal/mol")

generator: cti2yaml
cantera-version: 3.0.0
date: Thu, 01 Aug 2024 11:39:40 +0200
input-files: [2S_iso_octane.cti]

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

phases:
- name: 2SC8H18BE2
  thermo: ideal-gas
  elements: [O, H, C, N]
  species: [C8H18, O2, CO, H2O, CO2, N2]
  kinetics: gas
  reactions: all
  state:
    T: 300.0
    P: 1.01325e+05

species:
- 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: 3.46
    well-depth: 107.4
    polarizability: 1.6
    rotational-relaxation: 3.8
  note: TPIS89
- 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: 2.6
    well-depth: 572.4
    dipole: 1.84
    rotational-relaxation: 4.0
  note: L 8/89
- name: CO
  composition: {C: 1, O: 1}
  thermo:
    model: NASA7
    temperature-ranges: [200.0, 1000.0, 3500.0]
    data:
    - [3.57953347, -6.1035368e-04, 1.01681433e-06, 9.07005884e-10, -9.04424499e-13,
      -1.4344086e+04, 3.50840928]
    - [2.71518561, 2.06252743e-03, -9.98825771e-07, 2.30053008e-10, -2.03647716e-14,
      -1.41518724e+04, 7.81868772]
  transport:
    model: gas
    geometry: linear
    diameter: 3.65
    well-depth: 98.1
    polarizability: 1.95
    rotational-relaxation: 1.8
  note: TPIS79
- 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: 3.76
    well-depth: 244.0
    polarizability: 2.65
    rotational-relaxation: 2.1
  note: L 7/88
- name: C8H18
  composition: {H: 18, C: 8}
  thermo:
    model: NASA7
    temperature-ranges: [300.0, 1000.0, 5000.0]
    data:
    - [-4.20868893, 0.111440581, -7.91346582e-05, 2.92406242e-08, -4.43743191e-12,
      -2.99446875e+04, 44.9521701]
    - [8.11399812, 0.0718938145, -3.25717545e-05, 5.46436799e-09, 0.0, -3.29583815e+04,
      -17.088561]
  transport:
    model: gas
    geometry: nonlinear
    diameter: 6.414
    well-depth: 458.5
  note: '000000'
- 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: 3.62
    well-depth: 97.53
    polarizability: 1.76
    rotational-relaxation: 4.0
  note: '121286'

reactions:
- equation: C8H18 + 8.5 O2 => 8 CO + 9 H2O  # Reaction 1
  rate-constant: {A: 5.443e+12, b: 0.1, Ea: 36000}
  orders: {C8H18: 1.1, O2: 0.54}
- equation: ' CO + 0.5 O2 <=> CO2'  # Reaction 2
  rate-constant: {A: 2.0e+09, b: 0, Ea: 14000}