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03d1ecd13c
`test_net_rop_ddCi` was updated to use and account for reaction orders appropriately. Many updates to docstrings and comments. Typo fixes. usesCoverageDependence was also implemented in a more generic manner so it can be extended to other reaction types.
119 lines
2.9 KiB
YAML
119 lines
2.9 KiB
YAML
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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species: [A, B, C, D]
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kinetics: gas
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reactions: [gas-reactions]
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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: surf
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thermo: ideal-surface
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adjacent-phases: [gas]
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species: [A(S), B(S), C(S), D(S), (S)]
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kinetics: surface
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reactions: [surf-reactions]
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state:
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T: 900.0
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coverages: {(S): 1.0}
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site-density: 2.7063e-09
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species:
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- name: A
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composition: {C: 1}
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thermo:
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model: NASA7
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temperature-ranges: [300.0, 1000.0, 3000.0]
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data:
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- [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]
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- [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]
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- name: B
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composition: {C: 1}
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thermo:
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model: NASA7
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temperature-ranges: [300.0, 1000.0, 3000.0]
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data:
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- [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]
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- [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]
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- name: C
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composition: {C: 1}
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thermo:
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model: NASA7
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temperature-ranges: [300.0, 1000.0, 3000.0]
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data:
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- [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]
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- [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]
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- name: D
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composition: {C: 1}
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thermo:
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model: NASA7
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temperature-ranges: [300.0, 1000.0, 3000.0]
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data:
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- [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]
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- [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]
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- name: A(S)
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composition: {C: 1}
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thermo:
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model: NASA7
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temperature-ranges: [300.0, 1000.0, 3000.0]
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data:
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- [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]
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- [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]
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- name: B(S)
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composition: {C: 1}
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thermo:
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model: NASA7
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temperature-ranges: [300.0, 1000.0, 3000.0]
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data:
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- [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]
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- [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]
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- name: C(S)
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composition: {C: 1}
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thermo:
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model: NASA7
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temperature-ranges: [300.0, 1000.0, 3000.0]
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data:
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- [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]
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- [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]
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- name: D(S)
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composition: {C: 1}
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thermo:
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model: NASA7
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temperature-ranges: [300.0, 1000.0, 3000.0]
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data:
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- [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]
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- [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]
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- name: (S)
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composition: {}
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thermo:
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model: NASA7
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temperature-ranges: [300.0, 1000.0, 3000.0]
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data:
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- [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]
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- [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]
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gas-reactions:
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- equation: A + B <=> C + D
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rate-constant: {A: 1200, b: 0, Ea: 0}
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- equation: A + C <=> B + D
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rate-constant: {A: 800, b: 0, Ea: 0}
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surf-reactions:
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- equation: A + (S) => A(S)
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rate-constant: {A: 5e3, b: 0, Ea: 0}
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- equation: B + (S) => B(S)
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rate-constant: {A: 2e4, b: 0, Ea: 0}
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- equation: A(S) => A + (S)
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rate-constant: {A: 500, b: 0, Ea: 0}
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- equation: B(S) => B + (S)
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rate-constant: {A: 800, b: 0, Ea: 0}
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- equation: C(S) => C + (S)
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rate-constant: {A: 500, b: 0, Ea: 0}
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- equation: D(S) => D + (S)
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rate-constant: {A: 400, b: 0, Ea: 0}
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- equation: A(S) + B(S) => C(S) + D(S)
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rate-constant: {A: 1200, b: 0, Ea: 0}
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