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85 lines
2.6 KiB
YAML
85 lines
2.6 KiB
YAML
description: |-
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This is a test input file for interface Blowers Masel reaction tests.
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While input data are adapted from Deutschmann et al., they are not
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physically relevant, and thus should only be used for testing purposes.
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See https://www.detchem.com/mechanisms for original model.
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Ref:- 1.) Deutschmann et al., 26th Symp. (Intl.) on Combustion, 1996
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pp. 1747-1754
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-----------------------------------------------------------------------
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generator: cti2yaml + manual edits
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cantera-version: 2.5.0
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date: Wed, 11 Dec 2019 16:59:14 -0500
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input-files: [ptcombust.cti]
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units: {length: cm, quantity: mol, activation-energy: J/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: [H2, H, O, O2, OH, H2O, CH4, AR, N2]
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skip-undeclared-elements: true
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kinetics: gas
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reactions: [gas-reactions]
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transport: mixture-averaged
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state:
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T: 300.0
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P: 1.01325e+05
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- name: Pt_surf
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thermo: ideal-surface
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adjacent-phases: [gas]
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elements: [Pt, H, O, C]
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species:
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- ptcombust.yaml/species: [PT(S), H(S), H2O(S), OH(S), O(S)]
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kinetics: surface
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reactions: [Pt-reactions]
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state:
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T: 900.0
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coverages: {O(S): 0.0, PT(S): 0.5, H(S): 0.5}
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site-density: 2.7063e-09
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- name: Pt_motz_wise
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thermo: ideal-surface
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adjacent-phases: [gas]
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elements: [Pt, H, O, C]
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species:
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- ptcombust.yaml/species: [PT(S), H(S), H2O(S), OH(S), O(S)]
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kinetics: surface
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reactions: [Pt-reactions]
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state:
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T: 900.0
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coverages: {O(S): 0.0, PT(S): 0.5, H(S): 0.5}
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site-density: 2.7063e-09
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Motz-Wise: true
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gas-reactions:
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- equation: O + H2 <=> H + OH # Reaction 1
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type: Blowers-Masel
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rate-constant: {A: 38700, b: 2.7, Ea0: 2.619184e4, w: 4.184e9}
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Pt-reactions:
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- equation: 2 H(S) => H2 + 2 PT(S) # Reaction 1
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type: Blowers-Masel
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rate-constant: {A: 3.7e+21, b: 0, Ea0: 67400, w: 1000000}
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coverage-dependencies:
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H(S): {a: 0.0, m: 0.0, E: -6000.0}
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- equation: H + PT(S) => H(S) # Reaction 2
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type: Blowers-Masel
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sticking-coefficient: {A: 1.0, b: 0, Ea0: 0, w: 1000000}
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- equation: H2O + PT(S) => H2O(S) # Reaction 3
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type: Blowers-Masel
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sticking-coefficient: {A: 0.75, b: 0, Ea0: 0, w: 1000000}
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- equation: O2 + 2 PT(S) => 2 O(S) # Reaction 4
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type: Blowers-Masel
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sticking-coefficient: {A: 0.023, b: 0, Ea0: 0, w: 1000000}
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Motz-Wise: false
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- equation: OH + PT(S) => OH(S) # Reaction 5
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type: Blowers-Masel
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sticking-coefficient: {A: 1.0, b: 0, Ea0: 0, w: 100000}
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Motz-Wise: true
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- equation: H2 + 2 PT(s) => 2 H(s) # Reaction 6
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type: Blowers-Masel
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rate-constant: {A: 4.4579e10, b: 0.5, Ea0: 0.0, w: 1000000}
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orders: {H2: 1.0, PT(s): 1.0}
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