description: |-
Hydrogen-Oxygen submechanism extracted from GRI-Mech 3.0.
Modified from the original to include N2.
Redlich-Kwong coefficients are based on tabulated critical properties or
estimated according to the method of Joback and Reid, "Estimation of pure-
component properties from group-contributions," Chem. Eng. Comm. 57 (1987)
233-243
generator: ck2yaml
input-files: [h2o2.inp, gri30_tran.dat]
cantera-version: 2.5.0
date: Wed, 11 Dec 2019 16:59:04 -0500
units: {length: cm, time: s, quantity: mol, activation-energy: cal/mol}
phases:
- name: ohmech
thermo: ideal-gas
elements: [O, H, Ar, N]
species: [H2, H, O, O2, OH, H2O, HO2, H2O2, AR, N2]
kinetics: gas
transport: mixture-averaged
state: {T: 300.0, P: 1 atm}
- name: ohmech-RK
thermo: Redlich-Kwong
elements: [O, H, Ar, N]
species: [H2, H, O, O2, OH, H2O, HO2, H2O2, AR, N2]
kinetics: gas
transport: mixture-averaged
state: {T: 300.0, P: 1 atm}
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]
note: TPIS78
transport:
model: gas
geometry: linear
well-depth: 38.0
diameter: 2.92
polarizability: 0.79
rotational-relaxation: 280.0
equation-of-state:
model: Redlich-Kwong
a: 1.43319e+11
b: 18.42802577
- name: H
composition: {H: 1}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 3500.0]
data:
- [2.5, 7.05332819e-13, -1.99591964e-15, 2.30081632e-18, -9.27732332e-22,
2.54736599e+04, -0.446682853]
- [2.50000001, -2.30842973e-11, 1.61561948e-14, -4.73515235e-18, 4.98197357e-22,
2.54736599e+04, -0.446682914]
note: L7/88
transport:
model: gas
geometry: atom
well-depth: 145.0
diameter: 2.05
equation-of-state:
model: Redlich-Kwong
a: 1.32125e+11
b: 17.63395812
- name: O
composition: {O: 1}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 3500.0]
data:
- [3.1682671, -3.27931884e-03, 6.64306396e-06, -6.12806624e-09, 2.11265971e-12,
2.91222592e+04, 2.05193346]
- [2.56942078, -8.59741137e-05, 4.19484589e-08, -1.00177799e-11, 1.22833691e-15,
2.92175791e+04, 4.78433864]
note: L1/90
transport:
model: gas
geometry: atom
well-depth: 80.0
diameter: 2.75
equation-of-state:
model: Redlich-Kwong
a: 4.74173e+11
b: 10.69952492
- 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]
note: TPIS89
transport:
model: gas
geometry: linear
well-depth: 107.4
diameter: 3.458
polarizability: 1.6
rotational-relaxation: 3.8
equation-of-state:
model: Redlich-Kwong
a: 1.74102e+12
b: 22.08100907
- name: OH
composition: {O: 1, H: 1}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 3500.0]
data:
- [3.99201543, -2.40131752e-03, 4.61793841e-06, -3.88113333e-09, 1.3641147e-12,
3615.08056, -0.103925458]
- [3.09288767, 5.48429716e-04, 1.26505228e-07, -8.79461556e-11, 1.17412376e-14,
3858.657, 4.4766961]
note: RUS78
transport:
model: gas
geometry: linear
well-depth: 80.0
diameter: 2.75
equation-of-state:
model: Redlich-Kwong
a: 4.77552e+11
b: 10.72986231
- 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]
note: L8/89
transport:
model: gas
geometry: nonlinear
well-depth: 572.4
diameter: 2.605
dipole: 1.844
rotational-relaxation: 4.0
equation-of-state:
model: Redlich-Kwong
a: 1.42674e+13
b: 21.12705912
- name: HO2
composition: {H: 1, O: 2}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 3500.0]
data:
- [4.30179801, -4.74912051e-03, 2.11582891e-05, -2.42763894e-08, 9.29225124e-12,
294.80804, 3.71666245]
- [4.0172109, 2.23982013e-03, -6.3365815e-07, 1.1424637e-10, -1.07908535e-14,
111.856713, 3.78510215]
note: L5/89
transport:
model: gas
geometry: nonlinear
well-depth: 107.4
diameter: 3.458
rotational-relaxation: 1.0
note: '*'
equation-of-state:
model: Redlich-Kwong
a: 1.46652e+12
b: 21.27344867
- name: H2O2
composition: {H: 2, O: 2}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 3500.0]
data:
- [4.27611269, -5.42822417e-04, 1.67335701e-05, -2.15770813e-08, 8.62454363e-12,
-1.77025821e+04, 3.43505074]
- [4.16500285, 4.90831694e-03, -1.90139225e-06, 3.71185986e-10, -2.87908305e-14,
-1.78617877e+04, 2.91615662]
note: L7/88
transport:
model: gas
geometry: nonlinear
well-depth: 107.4
diameter: 3.458
rotational-relaxation: 3.8
equation-of-state:
model: Redlich-Kwong
a: 1.46652e+12
b: 21.27344867
- name: AR
composition: {Ar: 1}
thermo:
model: NASA7
temperature-ranges: [300.0, 1000.0, 5000.0]
data:
- [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 4.366]
- [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 4.366]
note: '120186'
transport:
model: gas
geometry: atom
well-depth: 136.5
diameter: 3.33
equation-of-state:
model: Redlich-Kwong
a: 1.69466E+12
b: 22.30627035
- 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]
note: '121286'
transport:
model: gas
geometry: linear
well-depth: 97.53
diameter: 3.621
polarizability: 1.76
rotational-relaxation: 4.0
equation-of-state:
model: Redlich-Kwong
a: 1.55976e+12
b: 26.81724983
reactions:
- equation: 2 O + M <=> O2 + M # Reaction 1
type: three-body
rate-constant: {A: 1.2e+17, b: -1.0, Ea: 0.0}
efficiencies: {H2: 2.4, H2O: 15.4, AR: 0.83}
- equation: O + H + M <=> OH + M # Reaction 2
type: three-body
rate-constant: {A: 5.0e+17, b: -1.0, Ea: 0.0}
efficiencies: {H2: 2.0, H2O: 6.0, AR: 0.7}
- equation: O + H2 <=> H + OH # Reaction 3
rate-constant: {A: 3.87e+04, b: 2.7, Ea: 6260.0}
- equation: O + HO2 <=> OH + O2 # Reaction 4
rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0}
- equation: O + H2O2 <=> OH + HO2 # Reaction 5
rate-constant: {A: 9.63e+06, b: 2.0, Ea: 4000.0}
- equation: H + O2 + M <=> HO2 + M # Reaction 6
type: three-body
rate-constant: {A: 2.8e+18, b: -0.86, Ea: 0.0}
efficiencies: {O2: 0.0, H2O: 0.0, N2: 0.0, AR: 0.0}
- equation: H + 2 O2 <=> HO2 + O2 # Reaction 7
rate-constant: {A: 2.08e+19, b: -1.24, Ea: 0.0}
- equation: H + O2 + H2O <=> HO2 + H2O # Reaction 8
rate-constant: {A: 1.126e+19, b: -0.76, Ea: 0.0}
- equation: H + O2 + N2 <=> HO2 + N2 # Reaction 9
rate-constant: {A: 2.6e+19, b: -1.24, Ea: 0.0}
- equation: H + O2 + AR <=> HO2 + AR # Reaction 10
rate-constant: {A: 7.0e+17, b: -0.8, Ea: 0.0}
- equation: H + O2 <=> O + OH # Reaction 11
rate-constant: {A: 2.65e+16, b: -0.6707, Ea: 1.7041e+04}
- equation: 2 H + M <=> H2 + M # Reaction 12
type: three-body
rate-constant: {A: 1.0e+18, b: -1.0, Ea: 0.0}
efficiencies: {H2: 0.0, H2O: 0.0, AR: 0.63}
- equation: 2 H + H2 <=> 2 H2 # Reaction 13
rate-constant: {A: 9.0e+16, b: -0.6, Ea: 0.0}
- equation: 2 H + H2O <=> H2 + H2O # Reaction 14
rate-constant: {A: 6.0e+19, b: -1.25, Ea: 0.0}
- equation: H + OH + M <=> H2O + M # Reaction 15
type: three-body
rate-constant: {A: 2.2e+22, b: -2.0, Ea: 0.0}
efficiencies: {H2: 0.73, H2O: 3.65, AR: 0.38}
- equation: H + HO2 <=> O + H2O # Reaction 16
rate-constant: {A: 3.97e+12, b: 0.0, Ea: 671.0}
- equation: H + HO2 <=> O2 + H2 # Reaction 17
rate-constant: {A: 4.48e+13, b: 0.0, Ea: 1068.0}
- equation: H + HO2 <=> 2 OH # Reaction 18
rate-constant: {A: 8.4e+13, b: 0.0, Ea: 635.0}
- equation: H + H2O2 <=> HO2 + H2 # Reaction 19
rate-constant: {A: 1.21e+07, b: 2.0, Ea: 5200.0}
- equation: H + H2O2 <=> OH + H2O # Reaction 20
rate-constant: {A: 1.0e+13, b: 0.0, Ea: 3600.0}
- equation: OH + H2 <=> H + H2O # Reaction 21
rate-constant: {A: 2.16e+08, b: 1.51, Ea: 3430.0}
- equation: 2 OH (+M) <=> H2O2 (+M) # Reaction 22
type: falloff
low-P-rate-constant: {A: 2.3e+18, b: -0.9, Ea: -1700.0}
high-P-rate-constant: {A: 7.4e+13, b: -0.37, Ea: 0.0}
Troe: {A: 0.7346, T3: 94.0, T1: 1756.0, T2: 5182.0}
efficiencies: {H2: 2.0, H2O: 6.0, AR: 0.7}
- equation: 2 OH <=> O + H2O # Reaction 23
rate-constant: {A: 3.57e+04, b: 2.4, Ea: -2110.0}
- equation: OH + HO2 <=> O2 + H2O # Reaction 24
duplicate: true
rate-constant: {A: 1.45e+13, b: 0.0, Ea: -500.0}
- equation: OH + H2O2 <=> HO2 + H2O # Reaction 25
duplicate: true
rate-constant: {A: 2.0e+12, b: 0.0, Ea: 427.0}
- equation: OH + H2O2 <=> HO2 + H2O # Reaction 26
duplicate: true
rate-constant: {A: 1.7e+18, b: 0.0, Ea: 2.941e+04}
- equation: 2 HO2 <=> O2 + H2O2 # Reaction 27
duplicate: true
rate-constant: {A: 1.3e+11, b: 0.0, Ea: -1630.0}
- equation: 2 HO2 <=> O2 + H2O2 # Reaction 28
duplicate: true
rate-constant: {A: 4.2e+14, b: 0.0, Ea: 1.2e+04}
- equation: OH + HO2 <=> O2 + H2O # Reaction 29
duplicate: true
rate-constant: {A: 5.0e+15, b: 0.0, Ea: 1.733e+04}
