cantera/test/data/soot.yaml

description: |-
  This artificial reaction mechanism is extracted from the MIT soot
  mechanism of Prof. Jack Howard. This is used to test Cantera's
  ability to handle the extensions to the Chemkin format used to
  specify very large molecules, and also to test the parsing of
  non-integral stoichiometric coefficients.

generator: ctml2yaml + manual additions
cantera-version: 2.6.0a3
date: Sat, 18 Dec 2021 23:08:59 -0500
input-files: [test/data/soot.xml]

phases:
- name: soot
  elements: [H, O, C]
  species: [H, H2, C6H5, A1C2HJ2, C10H7J1, C10H7J2, A2CH2-1, A2CH2-2, BIN5, BIN6]
  thermo: ideal-gas
  kinetics: gas
  reactions: all
  state: {T: 300.0 K, P: 1.01325e+05 Pa}

species:
- name: H
  composition: {H: 1.0}
  note: '120186'
  thermo:
    model: NASA7
    temperature-ranges: [300.0, 1000.0, 5000.0]
    data:
    - [2.5, 0.0, 0.0, 0.0, 0.0, 2.547162e+04, -0.4601176]
    - [2.5, 0.0, 0.0, 0.0, 0.0, 2.547162e+04, -0.4601176]
- name: H2
  composition: {H: 2.0}
  note: '121286'
  thermo:
    model: NASA7
    temperature-ranges: [300.0, 1000.0, 5000.0]
    data:
    - [3.298124, 8.249441e-04, -8.143015e-07, -9.475434e-11, 4.134872e-13, -1012.5209,
      -3.294094]
    - [2.991423, 7.000644e-04, -5.633828e-08, -9.231578e-12, 1.5827519e-15, -835.034,
      -1.3551101]
- name: C6H5
  composition: {H: 5.0, C: 6.0}
  note: HR 4/99 BLYP00
  thermo:
    model: NASA7
    temperature-ranges: [300.0, 1401.0, 5000.0]
    data:
    - [-4.79363838, 0.0641256261, -5.63088346e-05, 2.50628417e-08, -4.43680766e-12,
      3.97940632e+04, 44.7040879]
    - [13.9113231, 0.0144510477, -4.97643143e-06, 7.763502e-10, -4.52009699e-14, 3.39370888e+04,
      -53.5639096]
- name: A1C2HJ2
  composition: {H: 5.0, C: 8.0}
  note: HR 6/99 BLYP00
  thermo:
    model: NASA7
    temperature-ranges: [300.0, 1403.0, 5000.0]
    data:
    - [-1.49929738, 0.0701891496, -6.2942991e-05, 2.85073827e-08, -5.11137313e-12,
      6.59494823e+04, 31.5838359]
    - [18.8370382, 0.0152445522, -5.22469596e-06, 8.12518874e-10, -4.72045178e-14,
      5.96821996e+04, -74.9107592]
- name: C10H7J1
  composition: {H: 7.0, C: 10.0}
  note: TB 1/99 BLYP00
  thermo:
    model: NASA7
    temperature-ranges: [300.0, 1401.0, 5000.0]
    data:
    - [-7.74269427, 0.104220941, -9.25076899e-05, 4.12403544e-08, -7.28199643e-12,
      4.72057155e+04, 58.6484815]
    - [23.2134837, 0.0219245132, -7.57801031e-06, 1.18526564e-09, -6.91369406e-14,
      3.75456274e+04, -103.911378]
- name: C10H7J2
  composition: {H: 7.0, C: 10.0}
  note: TB 1/99 BLYP00
  thermo:
    model: NASA7
    temperature-ranges: [300.0, 1401.0, 5000.0]
    data:
    - [-7.71898395, 0.104275854, -9.26741654e-05, 4.13767346e-08, -7.31737931e-12,
      4.73225871e+04, 58.4596982]
    - [23.235655, 0.0219168575, -7.57777612e-06, 1.18547456e-09, -6.91588767e-14,
      3.76662306e+04, -104.0742]
- name: A2CH2-1
  composition: {H: 9.0, C: 11.0}
  note: 'HR 6/99 BLYP  '
  thermo:
    model: NASA7
    temperature-ranges: [300.0, 1393.0, 5000.0]
    data:
    - [-9.42561321, 0.126956297, -1.19253218e-04, 5.69889164e-08, -1.07817848e-11,
      2.90341851e+04, 65.675052]
    - [26.7591143, 0.0266944366, -9.34672512e-06, 1.47411301e-09, -8.64694573e-14,
      1.79163708e+04, -123.291372]
- name: A2CH2-2
  composition: {H: 9.0, C: 11.0}
  note: 'HR 6/99 BLYP  '
  thermo:
    model: NASA7
    temperature-ranges: [300.0, 1393.0, 5000.0]
    data:
    - [-9.37163916, 0.12733762, -1.20319319e-04, 5.78670534e-08, -1.10107665e-11,
      2.91224235e+04, 65.300158]
    - [26.7837993, 0.0267091735, -9.35972813e-06, 1.47696837e-09, -8.66691339e-14,
      1.8036158e+04, -123.392042]
- name: BIN5
  composition: {H: 144.0, C: 388.0}
  note: PYRENE
  thermo:
    model: NASA7
    temperature-ranges: [300.0, 1401.0, 5000.0]
    data:
    - [-12.975898, 0.163790064, -1.43851166e-04, 6.31057915e-08, -1.09568047e-11,
      2.48866399e+04, 79.4950474]
    - [36.5839677, 0.0336764102, -1.16783938e-05, 1.83077466e-09, -1.06963777e-13,
      9298.09483, -181.27207]
- name: BIN6
  composition: {H: 264.0, C: 778.0}
  note: PYRENE
  thermo:
    model: NASA7
    temperature-ranges: [300.0, 1401.0, 5000.0]
    data:
    - [-12.975898, 0.163790064, -1.43851166e-04, 6.31057915e-08, -1.09568047e-11,
      2.48866399e+04, 79.4950474]
    - [36.5839677, 0.0336764102, -1.16783938e-05, 1.83077466e-09, -1.06963777e-13,
      9298.09483, -181.27207]

reactions:
- equation: C6H5 + BIN5 => 0.984615 BIN5 + 0.0153846 BIN6 + 1.0769 H2 + H
  rate-constant: {A: 5.62e+09, b: 0.5, Ea: 0.0 cal/mol}
- equation: A1C2HJ2 + BIN5 => 0.979487 BIN5 + 0.0205128 BIN6 + 0.7692 H2 + H
  rate-constant: {A: 5.1e+09, b: 0.5, Ea: 0.0 cal/mol}
- equation: C10H7J1 + BIN5 => 0.974359 BIN5 + 0.025641 BIN6 + 1.4615 H2 + H
  rate-constant: {A: 4.72e+09, b: 0.5, Ea: 0.0 cal/mol}
- equation: C10H7J2 + BIN5 => 0.974359 BIN5 + 0.025641 BIN6 + 1.4615 H2 + H
  rate-constant: {A: 4.72e+09, b: 0.5, Ea: 0.0 cal/mol}
- equation: A2CH2-1 + BIN5 => 0.971795 BIN5 + 0.0282051 BIN6 + 2.3077 H2 + H
  rate-constant: {A: 4.56e+09, b: 0.5, Ea: 0.0 cal/mol}
- equation: A2CH2-2 + BIN5 => 0.971795 BIN5 + 0.0282051 BIN6 + 2.3077 H2 + H
  rate-constant: {A: 4.56e+09, b: 0.5, Ea: 0.0 cal/mol}