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58 lines
1.6 KiB
YAML
58 lines
1.6 KiB
YAML
description: |-
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Sample reactions in the Tsang falloff format for testing.
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From Lucassen et al. 2011 (doi: 10.1016/j.combustflame.2011.02.010)
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generator: cti2yaml
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cantera-version: 2.6.0a2
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date: Mon, 30 Aug 2021 16:33:51 +0300
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input-files: [Lucassen-2011.cti]
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units: {length: cm, quantity: mol, activation-energy: cal/mol}
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phases:
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- name: gas
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thermo: ideal-gas
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elements: [H, C, O, N, Ar]
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species:
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- gri30.yaml/species: [H, NO, OH, CN, HCN, CO2, H2O, N2, N2O]
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- species: [HONO]
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kinetics: gas
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reactions: all
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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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species:
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- name: HONO
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composition: {H: 1, N: 1, O: 2}
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thermo:
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model: NASA7
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temperature-ranges: [300.0, 1000.0, 5000.0]
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data:
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- [2.290413, 0.01409922, -1.367872e-05, 7.49878e-09, -1.876905e-12,
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-1.043195e+04, 13.28077]
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- [5.486893, 4.218065e-03, -1.649143e-06, 2.971877e-10, -2.021148e-14,
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-1.126865e+04, -2.997002]
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transport:
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model: gas
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geometry: nonlinear
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diameter: 3.828
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well-depth: 232.4
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rotational-relaxation: 1.0
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note: '31787'
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reactions:
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- equation: NO + OH (+ M) <=> HONO (+ M) # Reaction 761
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type: falloff
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low-P-rate-constant: {A: 5.08e+23, b: -2.51, Ea: -67.6}
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high-P-rate-constant: {A: 1.988e+12, b: -0.05, Ea: -721.0}
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Tsang: {A: 0.62, B: 0.0}
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efficiencies: {CO2: 1.5, H2O: 8.3, N2: 1.0, N2O: 5.0}
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- equation: HCN (+ M) <=> H + CN (+ M) # Reaction 762
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type: falloff
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low-P-rate-constant: {A: 3.57e+26, b: -2.6, Ea: 1.249e+05}
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high-P-rate-constant: {A: 8.3e+17, b: -0.93, Ea: 1.238e+05}
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Tsang: {A: 0.95, B: -1.0e-04}
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efficiencies: {CO2: 1.6, H2O: 5.0, N2: 1.0, N2O: 5.0}
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