mirror of
https://github.com/Cantera/cantera.git
synced 2026-08-19 01:14:44 -05:00
Bryan W. Weber
0b95001897
In many cases, these are copied from the corresponding CTI file. In some cases, the source of the data is unknown and these are also noted.
237 lines
7.2 KiB
YAML
237 lines
7.2 KiB
YAML
description: |-
|
|
An extended version of GRI-Mech 3.0 that includes ion transport.
|
|
The values of polarizability of H2, O2, H2O, CH4, CO, CO2, and N2 are from
|
|
the supplementary material of Han, Jie, et al. "Numerical modelling of ion
|
|
transport in flames." Combustion Theory and Modelling 19.6 (2015): 744-772.
|
|
DOI: 10.1080/13647830.2015.1090018
|
|
|
|
generator: cti2yaml
|
|
cantera-version: 2.5.0a3
|
|
date: Wed, 11 Dec 2019 16:59:06 -0500
|
|
input-files: [gri30_ion.cti]
|
|
|
|
units: {length: cm, quantity: mol, activation-energy: cal/mol}
|
|
|
|
phases:
|
|
- name: gas
|
|
thermo: ideal-gas
|
|
elements: [O, H, C, N, Ar, E]
|
|
species:
|
|
- species: [H2, O2, H2O, CH4, CO, CO2, N2]
|
|
- gri30.yaml/species: [H, O, OH, HO2, H2O2, C, CH, CH2, CH2(S), CH3, HCO,
|
|
CH2O, CH2OH, CH3O, CH3OH, C2H, C2H2, C2H3, C2H4, C2H5, C2H6, HCCO,
|
|
CH2CO, HCCOH, N, NH, NH2, NH3, NNH, NO, NO2, N2O, HNO, CN, HCN, H2CN,
|
|
HCNN, HCNO, HOCN, HNCO, NCO, AR, C3H7, C3H8, CH2CHO, CH3CHO]
|
|
- species: [HCO+, H3O+, E]
|
|
skip-undeclared-third-bodies: true
|
|
kinetics: gas
|
|
reactions:
|
|
- gri30.yaml/reactions: declared-species
|
|
- reactions: declared-species
|
|
transport: ionized-gas
|
|
state:
|
|
T: 300.0
|
|
P: 1.01325e+05
|
|
|
|
species:
|
|
- name: H2
|
|
composition: {H: 2}
|
|
thermo:
|
|
model: NASA7
|
|
temperature-ranges: [200.0, 1000.0, 3500.0]
|
|
data:
|
|
- [2.34433112, 7.98052075e-03, -1.9478151e-05, 2.01572094e-08, -7.37611761e-12,
|
|
-917.935173, 0.683010238]
|
|
- [3.3372792, -4.94024731e-05, 4.99456778e-07, -1.79566394e-10, 2.00255376e-14,
|
|
-950.158922, -3.20502331]
|
|
transport:
|
|
model: gas
|
|
geometry: linear
|
|
diameter: 2.92
|
|
well-depth: 38.0
|
|
polarizability: 0.455
|
|
rotational-relaxation: 280.0
|
|
note: |-
|
|
The value of polarizability is from the supplementary material of
|
|
Han, Jie, et al. "Numerical modelling of ion transport in flames.
|
|
Combustion Theory and Modelling 19.6 (2015): 744-772.
|
|
DOI: 10.1080/13647830.2015.1090018
|
|
- name: O2
|
|
composition: {O: 2}
|
|
thermo:
|
|
model: NASA7
|
|
temperature-ranges: [200.0, 1000.0, 3500.0]
|
|
data:
|
|
- [3.78245636, -2.99673416e-03, 9.84730201e-06, -9.68129509e-09, 3.24372837e-12,
|
|
-1063.94356, 3.65767573]
|
|
- [3.28253784, 1.48308754e-03, -7.57966669e-07, 2.09470555e-10, -2.16717794e-14,
|
|
-1088.45772, 5.45323129]
|
|
transport:
|
|
model: gas
|
|
geometry: linear
|
|
diameter: 3.458
|
|
well-depth: 107.4
|
|
polarizability: 1.131
|
|
rotational-relaxation: 3.8
|
|
note: TPIS89
|
|
- name: H2O
|
|
composition: {H: 2, O: 1}
|
|
thermo:
|
|
model: NASA7
|
|
temperature-ranges: [200.0, 1000.0, 3500.0]
|
|
data:
|
|
- [4.19864056, -2.0364341e-03, 6.52040211e-06, -5.48797062e-09, 1.77197817e-12,
|
|
-3.02937267e+04, -0.849032208]
|
|
- [3.03399249, 2.17691804e-03, -1.64072518e-07, -9.7041987e-11, 1.68200992e-14,
|
|
-3.00042971e+04, 4.9667701]
|
|
transport:
|
|
model: gas
|
|
geometry: nonlinear
|
|
diameter: 2.605
|
|
well-depth: 572.4
|
|
dipole: 1.844
|
|
polarizability: 1.053
|
|
rotational-relaxation: 4.0
|
|
note: L 8/89
|
|
- name: CH4
|
|
composition: {C: 1, H: 4}
|
|
thermo:
|
|
model: NASA7
|
|
temperature-ranges: [200.0, 1000.0, 3500.0]
|
|
data:
|
|
- [5.14987613, -0.0136709788, 4.91800599e-05, -4.84743026e-08, 1.66693956e-11,
|
|
-1.02466476e+04, -4.64130376]
|
|
- [0.074851495, 0.0133909467, -5.73285809e-06, 1.22292535e-09, -1.0181523e-13,
|
|
-9468.34459, 18.437318]
|
|
transport:
|
|
model: gas
|
|
geometry: nonlinear
|
|
diameter: 3.746
|
|
well-depth: 141.4
|
|
polarizability: 2.6
|
|
rotational-relaxation: 13.0
|
|
note: L 8/88
|
|
- name: CO
|
|
composition: {C: 1, O: 1}
|
|
thermo:
|
|
model: NASA7
|
|
temperature-ranges: [200.0, 1000.0, 3500.0]
|
|
data:
|
|
- [3.57953347, -6.1035368e-04, 1.01681433e-06, 9.07005884e-10, -9.04424499e-13,
|
|
-1.4344086e+04, 3.50840928]
|
|
- [2.71518561, 2.06252743e-03, -9.98825771e-07, 2.30053008e-10, -2.03647716e-14,
|
|
-1.41518724e+04, 7.81868772]
|
|
transport:
|
|
model: gas
|
|
geometry: linear
|
|
diameter: 3.65
|
|
well-depth: 98.1
|
|
polarizability: 1.95
|
|
rotational-relaxation: 1.8
|
|
note: TPIS79
|
|
- name: CO2
|
|
composition: {C: 1, O: 2}
|
|
thermo:
|
|
model: NASA7
|
|
temperature-ranges: [200.0, 1000.0, 3500.0]
|
|
data:
|
|
- [2.35677352, 8.98459677e-03, -7.12356269e-06, 2.45919022e-09, -1.43699548e-13,
|
|
-4.83719697e+04, 9.90105222]
|
|
- [3.85746029, 4.41437026e-03, -2.21481404e-06, 5.23490188e-10, -4.72084164e-14,
|
|
-4.8759166e+04, 2.27163806]
|
|
transport:
|
|
model: gas
|
|
geometry: linear
|
|
diameter: 3.763
|
|
well-depth: 244.0
|
|
polarizability: 2.65
|
|
rotational-relaxation: 2.1
|
|
note: L 7/88
|
|
- name: N2
|
|
composition: {N: 2}
|
|
thermo:
|
|
model: NASA7
|
|
temperature-ranges: [300.0, 1000.0, 5000.0]
|
|
data:
|
|
- [3.298677, 1.4082404e-03, -3.963222e-06, 5.641515e-09, -2.444854e-12,
|
|
-1020.8999, 3.950372]
|
|
- [2.92664, 1.4879768e-03, -5.68476e-07, 1.0097038e-10, -6.753351e-15,
|
|
-922.7977, 5.980528]
|
|
transport:
|
|
model: gas
|
|
geometry: linear
|
|
diameter: 3.621
|
|
well-depth: 97.53
|
|
polarizability: 1.76
|
|
rotational-relaxation: 4.0
|
|
note: '121286'
|
|
- name: HCO+
|
|
composition: {H: 1, C: 1, O: 1, E: -1}
|
|
thermo:
|
|
model: NASA7
|
|
temperature-ranges: [300.0, 1000.0, 5000.0]
|
|
data:
|
|
- [2.4739736, 8.671559e-03, -1.00315e-05, 6.7170527e-09, -1.7872674e-12,
|
|
9.9146608e+04, 8.17571187]
|
|
- [3.741188, 3.3441517e-03, -1.2397121e-06, 2.1189388e-10, -1.370415e-14,
|
|
9.8884078e+04, 2.07861357]
|
|
transport:
|
|
model: gas
|
|
geometry: linear
|
|
diameter: 3.59
|
|
well-depth: 498.0
|
|
polarizability: 1.356
|
|
note: |-
|
|
The polarizability is from Han, Jie, et al. "Numerical modelling of
|
|
ion transport in flames.", and the rest of the parameters are from
|
|
its neutral counterpart HCO
|
|
- name: H3O+
|
|
composition: {H: 3, O: 1, E: -1}
|
|
thermo:
|
|
model: NASA7
|
|
temperature-ranges: [298.15, 1000.0, 6000.0]
|
|
data:
|
|
- [3.7929527, -9.10854e-04, 1.16363549e-05, -1.21364887e-08, 4.26159663e-12,
|
|
7.07512401e+04, 1.47156856]
|
|
- [2.49647716, 5.7284492e-03, -1.83953281e-06, 2.73577439e-10, -1.54093985e-14,
|
|
7.09729113e+04, 7.45850779]
|
|
transport:
|
|
model: gas
|
|
geometry: nonlinear
|
|
diameter: 3.15
|
|
well-depth: 106.2
|
|
dipole: 1.417
|
|
polarizability: 0.897
|
|
note: |-
|
|
The transport parameters are from Han, Jie, et al.
|
|
"Numerical modelling of ion transport in flames."
|
|
- name: E
|
|
composition: {E: 1}
|
|
thermo:
|
|
model: NASA7
|
|
temperature-ranges: [200.0, 1000.0, 6000.0]
|
|
data:
|
|
- [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, -11.7246902]
|
|
- [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, -11.7246902]
|
|
transport:
|
|
model: gas
|
|
geometry: atom
|
|
diameter: 2.05
|
|
well-depth: 145.0
|
|
polarizability: 0.667
|
|
note: The transport parameters are not used in IonGasTransport
|
|
|
|
reactions:
|
|
- equation: CH + O => HCO+ + E # Reaction 1
|
|
rate-constant: {A: 2.51e+11, b: 0.0, Ea: 1700}
|
|
- equation: HCO+ + H2O => H3O+ + CO # Reaction 2
|
|
rate-constant: {A: 1.51e+15, b: 0.0, Ea: 0.0}
|
|
- equation: H3O+ + E => H2O + H # Reaction 3
|
|
rate-constant: {A: 2.29e+18, b: -0.5, Ea: 0.0}
|
|
- equation: H3O+ + E => OH + H + H # Reaction 4
|
|
rate-constant: {A: 7.95e+21, b: -1.4, Ea: 0.0}
|
|
- equation: H3O+ + E => H2 + OH # Reaction 5
|
|
rate-constant: {A: 1.25e+19, b: -0.5, Ea: 0.0}
|
|
- equation: H3O+ + E => O + H2 + H # Reaction 6
|
|
rate-constant: {A: 6.0e+17, b: -0.3, Ea: 0.0}
|