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91 lines
2.6 KiB
YAML
91 lines
2.6 KiB
YAML
description: |-
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HACA Mechanism - very rough prototype
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Reference:
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(1) M. Frenklach, H. Wang,
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"Detailed Mechanism and Modeling of Soot Particle Formation"
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in Soot Formation in Combustion: Mechanisms and Models"
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J. Bockhorn Ed., Springer Verlag, Heidelberg (1994).
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For additional comments, see original CTI input
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generator: cti2yaml + manual additions
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cantera-version: 2.6.0a2
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date: Wed, 12 May 2021 13:19:43 -0400
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input-files: [haca2.cti]
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units: {length: cm, quantity: mol, activation-energy: kcal/mol}
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phases:
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- name: gas
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thermo: ideal-gas
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elements: [O, H, C, N, Ar]
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species:
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- gri30.yaml/species: [H, N2, CH3, CH4, C2H2, H2, OH, H2O, CO, O2]
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state:
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T: 1100.0
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P: 1.01325e+05
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X: {H: 0.01, N2: 0.8899, H2: 0.04, CH4: 0.01, C2H2: 0.01, OH: 1.0e-04,
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H2O: 0.04, O2: 1.0e-03}
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- name: soot
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thermo: fixed-stoichiometry
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elements: [C]
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species: [CB-CB3]
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- name: soot_interface
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thermo: ideal-surface
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adjacent-phases: [gas, soot]
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elements: [H, C]
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species: [Csoot-*, Csoot-H]
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kinetics: surface
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reactions: all
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state:
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T: 1400.0
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coverages: {Csoot-*: 0.1, Csoot-H: 0.9}
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site-density: 3.8e-09 mol/cm^2
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species:
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- name: CB-CB3
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composition: {C: 1}
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thermo:
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model: constant-cp
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T0: 1000.0 K
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h0: 9.22 kcal/mol
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s0: -3.02 cal/mol/K
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cp0: 5.95 cal/mol/K
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equation-of-state:
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model: constant-volume
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density: 3.52 g/cm^3
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- name: Csoot-*
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composition: {H: 0, C: 1}
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thermo:
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model: constant-cp
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T0: 1000.0 K
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h0: 51.7 kcal/mol
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s0: 19.5 cal/mol/K
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cp0: 8.41 cal/mol/K
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- name: Csoot-H
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composition: {H: 1, C: 1}
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thermo:
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model: constant-cp
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T0: 1000.0 K
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h0: 11.4 kcal/mol
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s0: 21.0 cal/mol/K
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cp0: 8.41 cal/mol/K
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reactions:
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- equation: Csoot-H + H => Csoot-* + H2 # Reaction 1
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rate-constant: {A: 4.17e+13, b: 0.0, Ea: 13.0}
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- equation: Csoot-* + H2 => Csoot-H + H # Reaction 2
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rate-constant: {A: 3.9e+12, b: 0.0, Ea: 11.0}
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- equation: Csoot-H + OH => Csoot-* + H2O # Reaction 3
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rate-constant: {A: 1.0e+10, b: 0.734, Ea: 1.43}
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- equation: Csoot-* + H2O => Csoot-H + OH # Reaction 4
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rate-constant: {A: 3.68e+08, b: 1.139, Ea: 17.1}
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- equation: Csoot-* + H => Csoot-H # Reaction 5
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rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0}
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- equation: Csoot-* + C2H2 => Csoot-H + H + 2 CB-CB3 # Reaction 6
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rate-constant: {A: 8.0e+07, b: 1.56, Ea: 3.8}
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- equation: Csoot-* + O2 + 2 CB-CB3 => Csoot-* + 2 CO # Reaction 7
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rate-constant: {A: 2.2e+12, b: 0.0, Ea: 7.5}
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- equation: OH + Csoot-H + CB-CB3 => Csoot-* + CO + H2 # Reaction 8
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sticking-coefficient: {A: 0.13, b: 0.0, Ea: 0.0}
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