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uiuc_8sp_phenol.yaml
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uiuc_8sp_phenol.yaml
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description: Modified version of UIUC-XPACC mechanism + phenol species
date: Tue 01 Aug 2023 06:51:39 PM CDT
units: {length: cm, quantity: mol, activation-energy: cal/mol}
elements:
- symbol: X
atomic-weight: 12.0
phases:
- name: gas
thermo: ideal-gas
elements: [O, H, C, N, X]
species: [C2H4, O2, CO2, CO, H2O, H2, N2, X2]
kinetics: gas
reactions: all
transport: mixture-averaged
state:
T: 300.0
P: 1.01325e+05
species:
- 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: 1.6
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
rotational-relaxation: 4.0
note: L8/89
- 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: L7/88
- name: C2H4
composition: {H: 4, C: 2}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 3500.0]
data:
- [3.95920148, -7.57052247e-03, 5.70990292e-05, -6.91588753e-08, 2.69884373e-11,
5089.77593, 4.09733096]
- [2.03611116, 0.0146454151, -6.71077915e-06, 1.47222923e-09, -1.25706061e-13,
4939.88614, 10.3053693]
transport:
model: gas
geometry: nonlinear
diameter: 3.971
well-depth: 280.8
rotational-relaxation: 1.5
note: L1/91
- 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: H2
composition: {H: 2}
thermo:
model: NASA7
temperature-ranges: [300.0, 1000.0, 5000.0]
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: 0.79
rotational-relaxation: 280.0
note: '000000'
- name: X2
composition: {X: 2}
thermo:
model: NASA7
temperature-ranges: [300.0, 825.0, 1300.0]
data:
- [16.039299967161238 , 0.0 , 0.0 , 0.0 , 0.0 , -26840.35489814738, 0.0]
- [16.039299967161238 , 0.0 , 0.0 , 0.0 , 0.0 , -26840.35489814738, 0.0]
transport:
model: gas
geometry: linear
diameter: 3.6
well-depth: 200.0
polarizability: 1.6
rotational-relaxation: 5.0
note: '121286'
reactions:
- equation: C2H4 + O2 => 2 CO + 2 H2 # Reaction 1
rate-constant: {A: 1.0e+10, b: 0.0, Ea: 36000}
orders: {C2H4: 0.5, O2: 0.65}
- equation: ' CO + 0.5 O2 <=> CO2' # Reaction 2
rate-constant: {A: 1.1e+07, b: 0.7, Ea: 11000}
- equation: ' H2 + 0.5 O2 => H2O' # Reaction 3
rate-constant: {A: 7.0e+08, b: 0.0, Ea: 12000.0}
orders: {H2: 0.75, O2: 0.5}