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957dd2414b
Prior to this fix, third body efficiencies were erroneously specified for third body reactions with explicit collision partners (see #1415).
103 lines
3.4 KiB
YAML
103 lines
3.4 KiB
YAML
generator: ctml2yaml
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cantera-version: 2.6.0a3
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date: Sat, 18 Dec 2021 23:07:29 -0500
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input-files: [test/data/explicit-third-bodies.xml]
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phases:
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- name: gas
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elements: [H, C, Ar]
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species: [H, R1A, R1B, P1, R2, SP)X]
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thermo: ideal-gas
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kinetics: gas
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reactions: all
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state: {T: 300.0 K, P: 1.01325e+05 Pa}
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species:
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- name: H
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composition: {H: 1.0}
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thermo:
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model: NASA7
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temperature-ranges: [200.0, 1000.0, 3500.0]
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data:
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- [2.5, 7.05332819e-13, -1.99591964e-15, 2.30081632e-18, -9.27732332e-22, 2.54736599e+04,
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-0.446682853]
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- [2.50000001, -2.30842973e-11, 1.61561948e-14, -4.73515235e-18, 4.98197357e-22,
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2.54736599e+04, -0.446682914]
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- name: R1A
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composition: {H: 4.0, C: 1.0}
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thermo:
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model: NASA7
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temperature-ranges: [200.0, 1000.0, 3500.0]
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data:
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- [5.14987613, -0.0136709788, 4.91800599e-05, -4.84743026e-08, 1.66693956e-11,
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-1.02466476e+04, -4.64130376]
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- [0.074851495, 0.0133909467, -5.73285809e-06, 1.22292535e-09, -1.0181523e-13,
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-9468.34459, 18.437318]
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- name: R1B
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composition: {H: 4.0, C: 1.0}
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thermo:
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model: NASA7
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temperature-ranges: [200.0, 1000.0, 3500.0]
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data:
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- [5.14987613, -0.0136709788, 4.91800599e-05, -4.84743026e-08, 1.66693956e-11,
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-1.02466476e+04, -4.64130376]
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- [0.074851495, 0.0133909467, -5.73285809e-06, 1.22292535e-09, -1.0181523e-13,
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-9468.34459, 18.437318]
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- name: P1
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composition: {H: 7.0, C: 2.0}
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thermo:
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model: NASA7
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temperature-ranges: [200.0, 1000.0, 3500.0]
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data:
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- [5.14987613, -0.0136709788, 4.91800599e-05, -4.84743026e-08, 1.66693956e-11,
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-1.02466476e+04, -4.64130376]
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- [0.074851495, 0.0133909467, -5.73285809e-06, 1.22292535e-09, -1.0181523e-13,
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-9468.34459, 18.437318]
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- name: R2
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composition: {H: 7.0, C: 2.0}
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thermo:
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model: NASA7
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temperature-ranges: [200.0, 1000.0, 3500.0]
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data:
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- [5.14987613, -0.0136709788, 4.91800599e-05, -4.84743026e-08, 1.66693956e-11,
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-1.02466476e+04, -4.64130376]
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- [0.074851495, 0.0133909467, -5.73285809e-06, 1.22292535e-09, -1.0181523e-13,
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-9468.34459, 18.437318]
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- name: SP)X
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composition: {H: 3.0, C: 1.0}
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thermo:
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model: NASA7
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temperature-ranges: [200.0, 1000.0, 3500.0]
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data:
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- [5.14987613, -0.0136709788, 4.91800599e-05, -4.84743026e-08, 1.66693956e-11,
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-1.02466476e+04, -4.64130376]
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- [0.074851495, 0.0133909467, -5.73285809e-06, 1.22292535e-09, -1.0181523e-13,
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-9468.34459, 18.437318]
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reactions:
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- equation: R1A + R1B + M <=> P1 + H + M
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type: three-body
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rate-constant: {A: 3.0e+13, b: -2.0, Ea: 1900.0 cal/mol}
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duplicate: true
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- equation: R1A + R1B + R2 <=> P1 + H + R2
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rate-constant: {A: 3.0e+13, b: -2.0, Ea: 1900.0 cal/mol}
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duplicate: true
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- equation: R1A + R1B (+ M) <=> P1 + H (+ M)
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type: falloff
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high-P-rate-constant: {A: 1.0e+15, b: -2.0, Ea: 1000.0 cal/mol}
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low-P-rate-constant: {A: 4.0e+19, b: -3.0, Ea: 0.0 cal/mol}
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efficiencies: {SP)X: 0.0, R2: 0.0}
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duplicate: true
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- equation: R1A + R1B (+ R2) <=> P1 + H (+ R2)
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type: falloff
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high-P-rate-constant: {A: 2.0e+15, b: -3.0, Ea: 1200.0 cal/mol}
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low-P-rate-constant: {A: 3.0e+19, b: -2.0, Ea: 0.0 cal/mol}
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efficiencies: {R2: 1.0}
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duplicate: true
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- equation: R1A + R1B (+ SP)X) <=> P1 + H (+ SP)X)
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type: falloff
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high-P-rate-constant: {A: 3.0e+15, b: -1.0, Ea: 1400.0 cal/mol}
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low-P-rate-constant: {A: 1.0e+19, b: -1.0, Ea: 0.0 cal/mol}
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efficiencies: {SP)X: 1.0}
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duplicate: true
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