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Raymond Speth
6ce695d96d
Update 'cantera-version' in all YAML files to correspond to the stable release.
237 lines
7.2 KiB
YAML
237 lines
7.2 KiB
YAML
description: |-
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An extended version of GRI-Mech 3.0 that includes ion transport.
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The values of polarizability of H2, O2, H2O, CH4, CO, CO2, and N2 are from
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the supplementary material of Han, Jie, et al. "Numerical modelling of ion
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transport in flames." Combustion Theory and Modelling 19.6 (2015): 744-772.
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DOI: 10.1080/13647830.2015.1090018
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generator: cti2yaml
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cantera-version: 2.5.0
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date: Wed, 11 Dec 2019 16:59:06 -0500
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input-files: [gri30_ion.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: [O, H, C, N, Ar, E]
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species:
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- species: [H2, O2, H2O, CH4, CO, CO2, N2]
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- gri30.yaml/species: [H, O, OH, HO2, H2O2, C, CH, CH2, CH2(S), CH3, HCO,
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CH2O, CH2OH, CH3O, CH3OH, C2H, C2H2, C2H3, C2H4, C2H5, C2H6, HCCO,
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CH2CO, HCCOH, N, NH, NH2, NH3, NNH, NO, NO2, N2O, HNO, CN, HCN, H2CN,
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HCNN, HCNO, HOCN, HNCO, NCO, AR, C3H7, C3H8, CH2CHO, CH3CHO]
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- species: [HCO+, H3O+, E]
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skip-undeclared-third-bodies: true
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kinetics: gas
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reactions:
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- gri30.yaml/reactions: declared-species
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- reactions: declared-species
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transport: ionized-gas
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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: H2
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composition: {H: 2}
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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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- [2.34433112, 7.98052075e-03, -1.9478151e-05, 2.01572094e-08, -7.37611761e-12,
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-917.935173, 0.683010238]
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- [3.3372792, -4.94024731e-05, 4.99456778e-07, -1.79566394e-10, 2.00255376e-14,
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-950.158922, -3.20502331]
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transport:
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model: gas
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geometry: linear
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diameter: 2.92
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well-depth: 38.0
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polarizability: 0.455
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rotational-relaxation: 280.0
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note: |-
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The value of polarizability is from the supplementary material of
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Han, Jie, et al. "Numerical modelling of ion transport in flames.
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Combustion Theory and Modelling 19.6 (2015): 744-772.
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DOI: 10.1080/13647830.2015.1090018
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- name: O2
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composition: {O: 2}
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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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- [3.78245636, -2.99673416e-03, 9.84730201e-06, -9.68129509e-09, 3.24372837e-12,
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-1063.94356, 3.65767573]
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- [3.28253784, 1.48308754e-03, -7.57966669e-07, 2.09470555e-10, -2.16717794e-14,
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-1088.45772, 5.45323129]
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transport:
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model: gas
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geometry: linear
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diameter: 3.458
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well-depth: 107.4
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polarizability: 1.131
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rotational-relaxation: 3.8
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note: TPIS89
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- name: H2O
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composition: {H: 2, O: 1}
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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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- [4.19864056, -2.0364341e-03, 6.52040211e-06, -5.48797062e-09, 1.77197817e-12,
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-3.02937267e+04, -0.849032208]
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- [3.03399249, 2.17691804e-03, -1.64072518e-07, -9.7041987e-11, 1.68200992e-14,
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-3.00042971e+04, 4.9667701]
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transport:
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model: gas
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geometry: nonlinear
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diameter: 2.605
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well-depth: 572.4
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dipole: 1.844
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polarizability: 1.053
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rotational-relaxation: 4.0
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note: L 8/89
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- name: CH4
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composition: {C: 1, H: 4}
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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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transport:
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model: gas
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geometry: nonlinear
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diameter: 3.746
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well-depth: 141.4
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polarizability: 2.6
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rotational-relaxation: 13.0
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note: L 8/88
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- name: CO
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composition: {C: 1, O: 1}
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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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- [3.57953347, -6.1035368e-04, 1.01681433e-06, 9.07005884e-10, -9.04424499e-13,
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-1.4344086e+04, 3.50840928]
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- [2.71518561, 2.06252743e-03, -9.98825771e-07, 2.30053008e-10, -2.03647716e-14,
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-1.41518724e+04, 7.81868772]
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transport:
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model: gas
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geometry: linear
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diameter: 3.65
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well-depth: 98.1
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polarizability: 1.95
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rotational-relaxation: 1.8
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note: TPIS79
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- name: CO2
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composition: {C: 1, O: 2}
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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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- [2.35677352, 8.98459677e-03, -7.12356269e-06, 2.45919022e-09, -1.43699548e-13,
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-4.83719697e+04, 9.90105222]
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- [3.85746029, 4.41437026e-03, -2.21481404e-06, 5.23490188e-10, -4.72084164e-14,
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-4.8759166e+04, 2.27163806]
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transport:
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model: gas
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geometry: linear
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diameter: 3.763
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well-depth: 244.0
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polarizability: 2.65
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rotational-relaxation: 2.1
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note: L 7/88
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- name: N2
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composition: {N: 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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- [3.298677, 1.4082404e-03, -3.963222e-06, 5.641515e-09, -2.444854e-12,
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-1020.8999, 3.950372]
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- [2.92664, 1.4879768e-03, -5.68476e-07, 1.0097038e-10, -6.753351e-15,
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-922.7977, 5.980528]
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transport:
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model: gas
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geometry: linear
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diameter: 3.621
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well-depth: 97.53
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polarizability: 1.76
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rotational-relaxation: 4.0
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note: '121286'
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- name: HCO+
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composition: {H: 1, C: 1, O: 1, E: -1}
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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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- [2.4739736, 8.671559e-03, -1.00315e-05, 6.7170527e-09, -1.7872674e-12,
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9.9146608e+04, 8.17571187]
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- [3.741188, 3.3441517e-03, -1.2397121e-06, 2.1189388e-10, -1.370415e-14,
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9.8884078e+04, 2.07861357]
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transport:
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model: gas
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geometry: linear
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diameter: 3.59
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well-depth: 498.0
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polarizability: 1.356
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note: |-
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The polarizability is from Han, Jie, et al. "Numerical modelling of
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ion transport in flames.", and the rest of the parameters are from
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its neutral counterpart HCO
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- name: H3O+
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composition: {H: 3, O: 1, E: -1}
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thermo:
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model: NASA7
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temperature-ranges: [298.15, 1000.0, 6000.0]
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data:
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- [3.7929527, -9.10854e-04, 1.16363549e-05, -1.21364887e-08, 4.26159663e-12,
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7.07512401e+04, 1.47156856]
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- [2.49647716, 5.7284492e-03, -1.83953281e-06, 2.73577439e-10, -1.54093985e-14,
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7.09729113e+04, 7.45850779]
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transport:
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model: gas
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geometry: nonlinear
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diameter: 3.15
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well-depth: 106.2
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dipole: 1.417
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polarizability: 0.897
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note: |-
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The transport parameters are from Han, Jie, et al.
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"Numerical modelling of ion transport in flames."
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- name: E
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composition: {E: 1}
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thermo:
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model: NASA7
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temperature-ranges: [200.0, 1000.0, 6000.0]
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data:
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- [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, -11.7246902]
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- [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, -11.7246902]
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transport:
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model: gas
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geometry: atom
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diameter: 2.05
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well-depth: 145.0
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polarizability: 0.667
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note: The transport parameters are not used in IonGasTransport
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reactions:
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- equation: CH + O => HCO+ + E # Reaction 1
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rate-constant: {A: 2.51e+11, b: 0.0, Ea: 1700}
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- equation: HCO+ + H2O => H3O+ + CO # Reaction 2
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rate-constant: {A: 1.51e+15, b: 0.0, Ea: 0.0}
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- equation: H3O+ + E => H2O + H # Reaction 3
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rate-constant: {A: 2.29e+18, b: -0.5, Ea: 0.0}
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- equation: H3O+ + E => OH + H + H # Reaction 4
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rate-constant: {A: 7.95e+21, b: -1.4, Ea: 0.0}
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- equation: H3O+ + E => H2 + OH # Reaction 5
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rate-constant: {A: 1.25e+19, b: -0.5, Ea: 0.0}
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- equation: H3O+ + E => O + H2 + H # Reaction 6
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rate-constant: {A: 6.0e+17, b: -0.3, Ea: 0.0}
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