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mohsenayoobi/H2flame.m

Created January 8, 2013 17:58
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chem.inp
ELEMENTS
H O C N AR
END
SPECIES
H2 H O2 O OH HO2 H2O2 H2O AR N2
END
REACTIONS
OH+H2=H+H2O 2.14E+08 1.52 3449.0 !MARINOV 1995A
O+OH=O2+H 2.02E+14 -0.4 0.0 !MARINOV 1995A
O+H2=OH+H 5.06E+04 2.67 6290.0 !MARINOV 1995A
H+O2(+M)=HO2(+M) 4.52E+13 0.0 0.0 !MARINOV 1995A
LOW / 1.05E+19 -1.257 0.0 / !MARINOV 1995A
H2O/0.0/ H2/0.0/ N2/0.0/
H+O2(+N2)=HO2(+N2) 4.52E+13 0.0 0.0 !MARINOV 1995A
LOW / 2.03E+20 -1.59 0.0 / !MARINOV 1995A
H+O2(+H2)=HO2(+H2) 4.52E+13 0.0 0.0 !MARINOV 1995A
LOW / 1.52E+19 -1.133 0.0 / !MARINOV 1995A
H+O2(+H2O)=HO2(+H2O) 4.52E+13 0.0 0.0 !MARINOV 1995A
LOW / 2.10E+23 -2.437 0.0 / !MARINOV 1995A
OH+HO2=H2O+O2 2.13E+28 -4.827 3500.0 !HIPPLER 1995
DUP
OH+HO2=H2O+O2 9.10E+14 0.0 10964.0 !HIPPLER 1995
DUP
H+HO2=OH+OH 1.50E+14 0.0 1000.0 !MARINOV 1995A
H+HO2=H2+O2 8.45E+11 0.65 1241.0 !MARINOV 1995A
H+HO2=O+H2O 3.01E+13 0.0 1721.0 !MARINOV 1995A
O+HO2=O2+OH 3.25E+13 0.0 0.0 !MARINOV 1995A
OH+OH=O+H2O 3.57E+04 2.4 -2112.0 !MARINOV 1995A
H+H+M=H2+M 1.00E+18 -1.0 0.0 !MARINOV 1995A
H2O/0.0/ H2/0.0/
H+H+H2=H2+H2 9.20E+16 -0.6 0.0 !MARINOV 1995A
H+H+H2O=H2+H2O 6.00E+19 -1.25 0.0 !MARINOV 1995A
H+OH+M=H2O+M 2.21E+22 -2.0 0.0 !MARINOV 1995A
H2O/6.4/
H+O+M=OH+M 4.71E+18 -1.0 0.0 !MARINOV 1995A
H2O/6.4/
O+O+M=O2+M 1.89E+13 0.0 -1788.0 !MARINOV 1995A
HO2+HO2=H2O2+O2 4.20E+14 0.0 11982.0 !MARINOV 1995A
DUP
HO2+HO2=H2O2+O2 1.30E+11 0.0 -1629.0 !MARINOV 1995A
DUP
OH+OH(+M)=H2O2(+M) 1.24E+14 -0.37 0.0 !MARINOV 1995A
LOW / 3.04E+30 -4.63 2049.0 / !MARINOV 1995A
TROE / 0.470 100.0 2000.0 1.0E+15/
H2O2+H=HO2+H2 1.98E+06 2.0 2435.0 !MARINOV 1995A
H2O2+H=OH+H2O 3.07E+13 0.0 4217.0 !MARINOV 1995A
H2O2+O=OH+HO2 9.55E+06 2.0 3970.0 !MARINOV 1995A
H2O2+OH=H2O+HO2 2.40E+00 4.042 -2162.0 !MARINOV 1995A
END
Raw
H2flame.m
% FLAME1 - A burner-stabilized flat flame
%
% This script simulates a burner-stablized lean hydrogen-oxygen flame
% at low pressure.
help flame1;
%disp('press any key to begin the simulation');
%pause;
t0 = cputime; % record the starting time
% parameter values
p = 0.05*oneatm; % pressure
tburner = 373.0; % burner temperature
mdot = 0.06; % kg/m^2/s
rxnmech = 'OF-H2O2.cti'; % reaction mechanism file
comp = 'H2:1.8, O2:1, AR:7'; % premixed gas composition
initial_grid = [0.0 0.02 0.04 0.06 0.08 0.1 ...
0.15 0.2 0.4 0.49 0.5]; % m
tol_ss = [1.0e-5 1.0e-13]; % [rtol atol] for steady-state
% problem
tol_ts = [1.0e-4 1.0e-9]; % [rtol atol] for time stepping
loglevel = 1; % amount of diagnostic output (0
% to 5)
refine_grid = 1; % 1 to enable refinement, 0 to
% disable
max_jacobian_age = [5, 10];
%%%%%%%%%%%%%%%% create the gas object %%%%%%%%%%%%%%%%%%%%%%%%
%
% This object will be used to evaluate all thermodynamic, kinetic,
% and transport properties
%
gas = IdealGasMix(rxnmech);
% set its state to that of the unburned gas at the burner
set(gas,'T', tburner, 'P', p, 'X', comp);
%%%%%%%%%%%%%%%% create the flow object %%%%%%%%%%%%%%%%%%%%%%%
f = AxisymmetricFlow(gas,'flow');
set(f, 'P', p, 'grid', initial_grid);
set(f, 'tol', tol_ss, 'tol-time', tol_ts);
%%%%%%%%%%%%%%% create the burner %%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%
% The burner is an Inlet object. The temperature, mass flux,
% and composition (relative molar) may be specified.
%
burner = Inlet('burner');
set(burner, 'T', tburner, 'MassFlux', mdot, 'X', comp);
%%%%%%%%%%%%%% create the outlet %%%%%%%%%%%%%%%%%%%%%%%%%%%%
%
% The type of flame is determined by the object that terminates
% the domain. An Outlet object imposes zero gradient boundary
% conditions for the temperature and mass fractions, and zero
% radial velocity and radial pressure gradient.
%
s = Outlet('out');
%%%%%%%%%%%%% create the flame object %%%%%%%%%%%%
%
% Once the component parts have been created, they can be assembled
% to create the flame object.
%
fl = flame(gas, burner, f, s);
setMaxJacAge(fl, max_jacobian_age(1), max_jacobian_age(2));
% if the starting solution is to be read from a previously-saved
% solution, uncomment this line and edit the file name and solution id.
%restore(fl,'h2flame2.xml', 'energy')
solve(fl, loglevel, refine_grid);
%%%%%%%%%%%% enable the energy equation %%%%%%%%%%%%%%%%%%%%%
%
% The energy equation will now be solved to compute the
% temperature profile. We also tighten the grid refinement
% criteria to get an accurate final solution.
%
enableEnergy(f);
setRefineCriteria(fl, 2, 200.0, 0.05, 0.1);
solve(fl, 1, 1);
saveSoln(fl,'h2fl.xml','energy',['solution with energy' ...
' equation']);
% saveSoln(fl,'OF-H2O2.xml','energy',['solution with energy' ...
% ' equation']);
%%%%%%%%%% show statistics %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
writeStats(fl);
elapsed = cputime - t0;
e = sprintf('Elapsed CPU time: %10.4g',elapsed);
disp(e);
%%%%%%%%%% make plots %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
clf;
subplot(2,2,1);
plotSolution(fl, 'flow', 'T');
title('Temperature [K]');
subplot(2,2,2);
plotSolution(fl, 'flow', 'u');
title('Axial Velocity [m/s]');
subplot(2,2,3);
plotSolution(fl, 'flow', 'H2O');
title('H2O Mass Fraction');
subplot(2,2,4);
plotSolution(fl, 'flow', 'O2');
title('O2 Mass Fraction');
Raw
OF-H2O2.cti
#
# Generated from file chem.inp
# by ck2cti on Thu Jan 3 18:00:29 2013
#
# Transport data from file tran.dat.
units(length = "cm", time = "s", quantity = "mol", act_energy = "cal/mol")
ideal_gas(name = "gas",
elements = " H O C N Ar ",
species = """ H2 H O2 O OH HO2 H2O2 H2O AR N2
""",
reactions = "all",
transport = "Mix",
initial_state = state(temperature = 300.0,
pressure = OneAtm) )
#-------------------------------------------------------------------------------
# Species data
#-------------------------------------------------------------------------------
species(name = "H2",
atoms = " H:2 ",
thermo = (
NASA( [ 200.00, 1000.00], [ 3.298124000E+00, 8.249442000E-04,
-8.143015000E-07, -9.475434000E-11, 4.134872000E-13,
-1.012521000E+03, -3.294094000E+00] ),
NASA( [ 1000.00, 5000.00], [ 2.991423000E+00, 7.000644000E-04,
-5.633829000E-08, -9.231578000E-12, 1.582752000E-15,
-8.350340000E+02, -1.355110000E+00] )
),
transport = gas_transport(
geom = "linear",
diam = 2.92,
well_depth = 38,
polar = 0.79,
rot_relax = 280),
note = "121286"
)
species(name = "H",
atoms = " H:1 ",
thermo = (
NASA( [ 200.00, 1000.00], [ 2.500000000E+00, 0.000000000E+00,
0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
2.547163000E+04, -4.601176000E-01] ),
NASA( [ 1000.00, 5000.00], [ 2.500000000E+00, 0.000000000E+00,
0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
2.547163000E+04, -4.601176000E-01] )
),
transport = gas_transport(
geom = "atom",
diam = 2.05,
well_depth = 145),
note = "120186"
)
species(name = "O2",
atoms = " O:2 ",
thermo = (
NASA( [ 200.00, 1000.00], [ 3.212936000E+00, 1.127486000E-03,
-5.756150000E-07, 1.313877000E-09, -8.768554000E-13,
-1.005249000E+03, 6.034738000E+00] ),
NASA( [ 1000.00, 5000.00], [ 3.697578000E+00, 6.135197000E-04,
-1.258842000E-07, 1.775281000E-11, -1.136435000E-15,
-1.233930000E+03, 3.189166000E+00] )
),
transport = gas_transport(
geom = "linear",
diam = 3.458,
well_depth = 107.4,
polar = 1.6,
rot_relax = 3.8),
note = "121386"
)
species(name = "O",
atoms = " O:1 ",
thermo = (
NASA( [ 200.00, 1000.00], [ 2.946429000E+00, -1.638166000E-03,
2.421032000E-06, -1.602843000E-09, 3.890696000E-13,
2.914764000E+04, 2.963995000E+00] ),
NASA( [ 1000.00, 5000.00], [ 2.542060000E+00, -2.755062000E-05,
-3.102803000E-09, 4.551067000E-12, -4.368052000E-16,
2.923080000E+04, 4.920308000E+00] )
),
transport = gas_transport(
geom = "atom",
diam = 2.75,
well_depth = 80),
note = "120186"
)
species(name = "OH",
atoms = " O:1 H:1 ",
thermo = (
NASA( [ 200.00, 1000.00], [ 3.637266000E+00, 1.850910000E-04,
-1.676165000E-06, 2.387203000E-09, -8.431442000E-13,
3.606782000E+03, 1.358860000E+00] ),
NASA( [ 1000.00, 5000.00], [ 2.882730000E+00, 1.013974000E-03,
-2.276877000E-07, 2.174684000E-11, -5.126305000E-16,
3.886888000E+03, 5.595712000E+00] )
),
transport = gas_transport(
geom = "linear",
diam = 2.75,
well_depth = 80),
note = "121286"
)
species(name = "HO2",
atoms = " H:1 O:2 ",
thermo = (
NASA( [ 200.00, 1000.00], [ 2.979963000E+00, 4.996697000E-03,
-3.790997000E-06, 2.354192000E-09, -8.089024000E-13,
1.762274000E+02, 9.222724000E+00] ),
NASA( [ 1000.00, 5000.00], [ 4.072191000E+00, 2.131296000E-03,
-5.308145000E-07, 6.112269000E-11, -2.841165000E-15,
-1.579727000E+02, 3.476029000E+00] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 3.458,
well_depth = 107.4,
rot_relax = 1),
note = "20387"
)
species(name = "H2O2",
atoms = " H:2 O:2 ",
thermo = (
NASA( [ 200.00, 1000.00], [ 3.388754000E+00, 6.569226000E-03,
-1.485013000E-07, -4.625806000E-09, 2.471515000E-12,
-1.766315000E+04, 6.785363000E+00] ),
NASA( [ 1000.00, 5000.00], [ 4.573167000E+00, 4.336136000E-03,
-1.474689000E-06, 2.348904000E-10, -1.431654000E-14,
-1.800696000E+04, 5.011370000E-01] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 3.458,
well_depth = 107.4,
rot_relax = 3.8),
note = "120186"
)
species(name = "H2O",
atoms = " H:2 O:1 ",
thermo = (
NASA( [ 200.00, 1000.00], [ 3.386842000E+00, 3.474982000E-03,
-6.354696000E-06, 6.968581000E-09, -2.506588000E-12,
-3.020811000E+04, 2.590233000E+00] ),
NASA( [ 1000.00, 5000.00], [ 2.672146000E+00, 3.056293000E-03,
-8.730260000E-07, 1.200996000E-10, -6.391618000E-15,
-2.989921000E+04, 6.862817000E+00] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 2.605,
well_depth = 572.4,
dipole = 1.844,
rot_relax = 4),
note = "20387"
)
species(name = "AR",
atoms = " Ar:1 ",
thermo = (
NASA( [ 200.00, 1000.00], [ 2.500000000E+00, 0.000000000E+00,
0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
-7.453750000E+02, 4.366001000E+00] ),
NASA( [ 1000.00, 5000.00], [ 2.500000000E+00, 0.000000000E+00,
0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
-7.453750000E+02, 4.366001000E+00] )
),
transport = gas_transport(
geom = "atom",
diam = 3.33,
well_depth = 136.5),
note = "120186"
)
species(name = "N2",
atoms = " N:2 ",
thermo = (
NASA( [ 200.00, 1000.00], [ 3.298677000E+00, 1.408240000E-03,
-3.963222000E-06, 5.641515000E-09, -2.444855000E-12,
-1.020900000E+03, 3.950372000E+00] ),
NASA( [ 1000.00, 5000.00], [ 2.926640000E+00, 1.487977000E-03,
-5.684761000E-07, 1.009704000E-10, -6.753351000E-15,
-9.227977000E+02, 5.980528000E+00] )
),
transport = gas_transport(
geom = "linear",
diam = 3.621,
well_depth = 97.53,
polar = 1.76,
rot_relax = 4),
note = "121286"
)
#-------------------------------------------------------------------------------
# Reaction data
#-------------------------------------------------------------------------------
# Reaction 1
# MARINOV 1995A
reaction( "OH + H2 <=> H + H2O", [2.14000E+08, 1.52, 3449])
# Reaction 2
# MARINOV 1995A
reaction( "O + OH <=> O2 + H", [2.02000E+14, -0.4, 0])
# Reaction 3
# MARINOV 1995A
reaction( "O + H2 <=> OH + H", [5.06000E+04, 2.67, 6290])
# Reaction 4
# MARINOV 1995A
falloff_reaction( "H + O2 (+ M) <=> HO2 (+ M)",
kf = [4.52000E+13, 0, 0],
kf0 = [1.05000E+19, -1.257, 0],
efficiencies = " H2:0 H2O:0 N2:0 ")
# Reaction 5
# MARINOV 1995A
# MARINOV 1995A
falloff_reaction( "H + O2 (+ N2) <=> HO2 (+ N2)",
kf = [4.52000E+13, 0, 0],
kf0 = [2.03000E+20, -1.59, 0])
# Reaction 6
# MARINOV 1995A
# MARINOV 1995A
falloff_reaction( "H + O2 (+ H2) <=> HO2 (+ H2)",
kf = [4.52000E+13, 0, 0],
kf0 = [1.52000E+19, -1.133, 0])
# Reaction 7
# MARINOV 1995A
# MARINOV 1995A
falloff_reaction( "H + O2 (+ H2O) <=> HO2 (+ H2O)",
kf = [4.52000E+13, 0, 0],
kf0 = [2.10000E+23, -2.437, 0])
# Reaction 8
# MARINOV 1995A
# HIPPLER 1995
reaction( "OH + HO2 <=> H2O + O2", [2.13000E+28, -4.827, 3500],
options = ["duplicate"])
# Reaction 9
# HIPPLER 1995
reaction( "OH + HO2 <=> H2O + O2", [9.10000E+14, 0, 10964],
options = ["duplicate"])
# Reaction 10
# MARINOV 1995A
reaction( "H + HO2 <=> OH + OH", [1.50000E+14, 0, 1000])
# Reaction 11
# MARINOV 1995A
reaction( "H + HO2 <=> H2 + O2", [8.45000E+11, 0.65, 1241])
# Reaction 12
# MARINOV 1995A
reaction( "H + HO2 <=> O + H2O", [3.01000E+13, 0, 1721])
# Reaction 13
# MARINOV 1995A
reaction( "O + HO2 <=> O2 + OH", [3.25000E+13, 0, 0])
# Reaction 14
# MARINOV 1995A
reaction( "OH + OH <=> O + H2O", [3.57000E+04, 2.4, -2112])
# Reaction 15
# MARINOV 1995A
three_body_reaction( "H + H + M <=> H2 + M", [1.00000E+18, -1, 0],
efficiencies = " H2:0 H2O:0 ")
# Reaction 16
# MARINOV 1995A
reaction( "H + H + H2 <=> H2 + H2", [9.20000E+16, -0.6, 0])
# Reaction 17
# MARINOV 1995A
reaction( "H + H + H2O <=> H2 + H2O", [6.00000E+19, -1.25, 0])
# Reaction 18
# MARINOV 1995A
three_body_reaction( "H + OH + M <=> H2O + M", [2.21000E+22, -2, 0],
efficiencies = " H2O:6.4 ")
# Reaction 19
# MARINOV 1995A
three_body_reaction( "H + O + M <=> OH + M", [4.71000E+18, -1, 0],
efficiencies = " H2O:6.4 ")
# Reaction 20
# MARINOV 1995A
three_body_reaction( "O + O + M <=> O2 + M", [1.89000E+13, 0, -1788])
# Reaction 21
# MARINOV 1995A
reaction( "HO2 + HO2 <=> H2O2 + O2", [4.20000E+14, 0, 11982],
options = ["duplicate"])
# Reaction 22
# MARINOV 1995A
reaction( "HO2 + HO2 <=> H2O2 + O2", [1.30000E+11, 0, -1629],
options = ["duplicate"])
# Reaction 23
# MARINOV 1995A
falloff_reaction( "OH + OH (+ M) <=> H2O2 (+ M)",
kf = [1.24000E+14, -0.37, 0],
kf0 = [3.04000E+30, -4.63, 2049],
falloff = Troe(A = 0.47, T3 = 100, T1 = 2000, T2 = 1e+15))
# Reaction 24
# MARINOV 1995A
# MARINOV 1995A
reaction( "H2O2 + H <=> HO2 + H2", [1.98000E+06, 2, 2435])
# Reaction 25
# MARINOV 1995A
reaction( "H2O2 + H <=> OH + H2O", [3.07000E+13, 0, 4217])
# Reaction 26
# MARINOV 1995A
reaction( "H2O2 + O <=> OH + HO2", [9.55000E+06, 2, 3970])
# Reaction 27
# MARINOV 1995A
reaction( "H2O2 + OH <=> H2O + HO2", [2.40000E+00, 4.042, -2162])
Raw
OF-H2O2.xml
<?xml version="1.0"?>
<ctml>
<validate reactions="yes" species="yes"/>
<!-- phase gas -->
<phase dim="3" id="gas">
<elementArray datasrc="elements.xml">H O C N Ar </elementArray>
<speciesArray datasrc="#species_data">
H2 H O2 O OH HO2 H2O2 H2O AR N2
</speciesArray>
<reactionArray datasrc="#reaction_data"/>
<state>
<temperature units="K">300.0</temperature>
<pressure units="Pa">101325.0</pressure>
</state>
<thermo model="IdealGas"/>
<kinetics model="GasKinetics"/>
<transport model="Mix"/>
</phase>
<!-- species definitions -->
<speciesData id="species_data">
<!-- species H2 -->
<species name="H2">
<atomArray>H:2 </atomArray>
<note>121286</note>
<thermo>
<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
<floatArray name="coeffs" size="7">
3.298124000E+000, 8.249442000E-004, -8.143015000E-007, -9.475434000E-011,
4.134872000E-013, -1.012521000E+003, -3.294094000E+000</floatArray>
</NASA>
<NASA Tmax="5000.0" Tmin="1000.0" P0="100000.0">
<floatArray name="coeffs" size="7">
2.991423000E+000, 7.000644000E-004, -5.633829000E-008, -9.231578000E-012,
1.582752000E-015, -8.350340000E+002, -1.355110000E+000</floatArray>
</NASA>
</thermo>
<transport model="gas_transport">
<string title="geometry">linear</string>
<LJ_welldepth units="K">38.000</LJ_welldepth>
<LJ_diameter units="A">2.920</LJ_diameter>
<dipoleMoment units="Debye">0.000</dipoleMoment>
<polarizability units="A3">0.790</polarizability>
<rotRelax>280.000</rotRelax>
</transport>
</species>
<!-- species H -->
<species name="H">
<atomArray>H:1 </atomArray>
<note>120186</note>
<thermo>
<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
<floatArray name="coeffs" size="7">
2.500000000E+000, 0.000000000E+000, 0.000000000E+000, 0.000000000E+000,
0.000000000E+000, 2.547163000E+004, -4.601176000E-001</floatArray>
</NASA>
<NASA Tmax="5000.0" Tmin="1000.0" P0="100000.0">
<floatArray name="coeffs" size="7">
2.500000000E+000, 0.000000000E+000, 0.000000000E+000, 0.000000000E+000,
0.000000000E+000, 2.547163000E+004, -4.601176000E-001</floatArray>
</NASA>
</thermo>
<transport model="gas_transport">
<string title="geometry">atom</string>
<LJ_welldepth units="K">145.000</LJ_welldepth>
<LJ_diameter units="A">2.050</LJ_diameter>
<dipoleMoment units="Debye">0.000</dipoleMoment>
<polarizability units="A3">0.000</polarizability>
<rotRelax>0.000</rotRelax>
</transport>
</species>
<!-- species O2 -->
<species name="O2">
<atomArray>O:2 </atomArray>
<note>121386</note>
<thermo>
<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
<floatArray name="coeffs" size="7">
3.212936000E+000, 1.127486000E-003, -5.756150000E-007, 1.313877000E-009,
-8.768554000E-013, -1.005249000E+003, 6.034738000E+000</floatArray>
</NASA>
<NASA Tmax="5000.0" Tmin="1000.0" P0="100000.0">
<floatArray name="coeffs" size="7">
3.697578000E+000, 6.135197000E-004, -1.258842000E-007, 1.775281000E-011,
-1.136435000E-015, -1.233930000E+003, 3.189166000E+000</floatArray>
</NASA>
</thermo>
<transport model="gas_transport">
<string title="geometry">linear</string>
<LJ_welldepth units="K">107.400</LJ_welldepth>
<LJ_diameter units="A">3.458</LJ_diameter>
<dipoleMoment units="Debye">0.000</dipoleMoment>
<polarizability units="A3">1.600</polarizability>
<rotRelax>3.800</rotRelax>
</transport>
</species>
<!-- species O -->
<species name="O">
<atomArray>O:1 </atomArray>
<note>120186</note>
<thermo>
<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
<floatArray name="coeffs" size="7">
2.946429000E+000, -1.638166000E-003, 2.421032000E-006, -1.602843000E-009,
3.890696000E-013, 2.914764000E+004, 2.963995000E+000</floatArray>
</NASA>
<NASA Tmax="5000.0" Tmin="1000.0" P0="100000.0">
<floatArray name="coeffs" size="7">
2.542060000E+000, -2.755062000E-005, -3.102803000E-009, 4.551067000E-012,
-4.368052000E-016, 2.923080000E+004, 4.920308000E+000</floatArray>
</NASA>
</thermo>
<transport model="gas_transport">
<string title="geometry">atom</string>
<LJ_welldepth units="K">80.000</LJ_welldepth>
<LJ_diameter units="A">2.750</LJ_diameter>
<dipoleMoment units="Debye">0.000</dipoleMoment>
<polarizability units="A3">0.000</polarizability>
<rotRelax>0.000</rotRelax>
</transport>
</species>
<!-- species OH -->
<species name="OH">
<atomArray>H:1 O:1 </atomArray>
<note>121286</note>
<thermo>
<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
<floatArray name="coeffs" size="7">
3.637266000E+000, 1.850910000E-004, -1.676165000E-006, 2.387203000E-009,
-8.431442000E-013, 3.606782000E+003, 1.358860000E+000</floatArray>
</NASA>
<NASA Tmax="5000.0" Tmin="1000.0" P0="100000.0">
<floatArray name="coeffs" size="7">
2.882730000E+000, 1.013974000E-003, -2.276877000E-007, 2.174684000E-011,
-5.126305000E-016, 3.886888000E+003, 5.595712000E+000</floatArray>
</NASA>
</thermo>
<transport model="gas_transport">
<string title="geometry">linear</string>
<LJ_welldepth units="K">80.000</LJ_welldepth>
<LJ_diameter units="A">2.750</LJ_diameter>
<dipoleMoment units="Debye">0.000</dipoleMoment>
<polarizability units="A3">0.000</polarizability>
<rotRelax>0.000</rotRelax>
</transport>
</species>
<!-- species HO2 -->
<species name="HO2">
<atomArray>H:1 O:2 </atomArray>
<note>20387</note>
<thermo>
<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
<floatArray name="coeffs" size="7">
2.979963000E+000, 4.996697000E-003, -3.790997000E-006, 2.354192000E-009,
-8.089024000E-013, 1.762274000E+002, 9.222724000E+000</floatArray>
</NASA>
<NASA Tmax="5000.0" Tmin="1000.0" P0="100000.0">
<floatArray name="coeffs" size="7">
4.072191000E+000, 2.131296000E-003, -5.308145000E-007, 6.112269000E-011,
-2.841165000E-015, -1.579727000E+002, 3.476029000E+000</floatArray>
</NASA>
</thermo>
<transport model="gas_transport">
<string title="geometry">nonlinear</string>
<LJ_welldepth units="K">107.400</LJ_welldepth>
<LJ_diameter units="A">3.458</LJ_diameter>
<dipoleMoment units="Debye">0.000</dipoleMoment>
<polarizability units="A3">0.000</polarizability>
<rotRelax>1.000</rotRelax>
</transport>
</species>
<!-- species H2O2 -->
<species name="H2O2">
<atomArray>H:2 O:2 </atomArray>
<note>120186</note>
<thermo>
<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
<floatArray name="coeffs" size="7">
3.388754000E+000, 6.569226000E-003, -1.485013000E-007, -4.625806000E-009,
2.471515000E-012, -1.766315000E+004, 6.785363000E+000</floatArray>
</NASA>
<NASA Tmax="5000.0" Tmin="1000.0" P0="100000.0">
<floatArray name="coeffs" size="7">
4.573167000E+000, 4.336136000E-003, -1.474689000E-006, 2.348904000E-010,
-1.431654000E-014, -1.800696000E+004, 5.011370000E-001</floatArray>
</NASA>
</thermo>
<transport model="gas_transport">
<string title="geometry">nonlinear</string>
<LJ_welldepth units="K">107.400</LJ_welldepth>
<LJ_diameter units="A">3.458</LJ_diameter>
<dipoleMoment units="Debye">0.000</dipoleMoment>
<polarizability units="A3">0.000</polarizability>
<rotRelax>3.800</rotRelax>
</transport>
</species>
<!-- species H2O -->
<species name="H2O">
<atomArray>H:2 O:1 </atomArray>
<note>20387</note>
<thermo>
<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
<floatArray name="coeffs" size="7">
3.386842000E+000, 3.474982000E-003, -6.354696000E-006, 6.968581000E-009,
-2.506588000E-012, -3.020811000E+004, 2.590233000E+000</floatArray>
</NASA>
<NASA Tmax="5000.0" Tmin="1000.0" P0="100000.0">
<floatArray name="coeffs" size="7">
2.672146000E+000, 3.056293000E-003, -8.730260000E-007, 1.200996000E-010,
-6.391618000E-015, -2.989921000E+004, 6.862817000E+000</floatArray>
</NASA>
</thermo>
<transport model="gas_transport">
<string title="geometry">nonlinear</string>
<LJ_welldepth units="K">572.400</LJ_welldepth>
<LJ_diameter units="A">2.605</LJ_diameter>
<dipoleMoment units="Debye">1.844</dipoleMoment>
<polarizability units="A3">0.000</polarizability>
<rotRelax>4.000</rotRelax>
</transport>
</species>
<!-- species AR -->
<species name="AR">
<atomArray>Ar:1 </atomArray>
<note>120186</note>
<thermo>
<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
<floatArray name="coeffs" size="7">
2.500000000E+000, 0.000000000E+000, 0.000000000E+000, 0.000000000E+000,
0.000000000E+000, -7.453750000E+002, 4.366001000E+000</floatArray>
</NASA>
<NASA Tmax="5000.0" Tmin="1000.0" P0="100000.0">
<floatArray name="coeffs" size="7">
2.500000000E+000, 0.000000000E+000, 0.000000000E+000, 0.000000000E+000,
0.000000000E+000, -7.453750000E+002, 4.366001000E+000</floatArray>
</NASA>
</thermo>
<transport model="gas_transport">
<string title="geometry">atom</string>
<LJ_welldepth units="K">136.500</LJ_welldepth>
<LJ_diameter units="A">3.330</LJ_diameter>
<dipoleMoment units="Debye">0.000</dipoleMoment>
<polarizability units="A3">0.000</polarizability>
<rotRelax>0.000</rotRelax>
</transport>
</species>
<!-- species N2 -->
<species name="N2">
<atomArray>N:2 </atomArray>
<note>121286</note>
<thermo>
<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
<floatArray name="coeffs" size="7">
3.298677000E+000, 1.408240000E-003, -3.963222000E-006, 5.641515000E-009,
-2.444855000E-012, -1.020900000E+003, 3.950372000E+000</floatArray>
</NASA>
<NASA Tmax="5000.0" Tmin="1000.0" P0="100000.0">
<floatArray name="coeffs" size="7">
2.926640000E+000, 1.487977000E-003, -5.684761000E-007, 1.009704000E-010,
-6.753351000E-015, -9.227977000E+002, 5.980528000E+000</floatArray>
</NASA>
</thermo>
<transport model="gas_transport">
<string title="geometry">linear</string>
<LJ_welldepth units="K">97.530</LJ_welldepth>
<LJ_diameter units="A">3.621</LJ_diameter>
<dipoleMoment units="Debye">0.000</dipoleMoment>
<polarizability units="A3">1.760</polarizability>
<rotRelax>4.000</rotRelax>
</transport>
</species>
</speciesData>
<reactionData id="reaction_data">
<!-- reaction 0001 -->
<reaction reversible="yes" id="0001">
<equation>OH + H2 [=] H + H2O</equation>
<rateCoeff>
<Arrhenius>
<A>2.140000E+005</A>
<b>1.52</b>
<E units="cal/mol">3449.000000</E>
</Arrhenius>
</rateCoeff>
<reactants>H2:1 OH:1.0</reactants>
<products>H:1.0 H2O:1</products>
</reaction>
<!-- reaction 0002 -->
<reaction reversible="yes" id="0002">
<equation>O + OH [=] O2 + H</equation>
<rateCoeff>
<Arrhenius>
<A>2.020000E+011</A>
<b>-0.40000000000000002</b>
<E units="cal/mol">0.000000</E>
</Arrhenius>
</rateCoeff>
<reactants>O:1.0 OH:1</reactants>
<products>H:1 O2:1.0</products>
</reaction>
<!-- reaction 0003 -->
<reaction reversible="yes" id="0003">
<equation>O + H2 [=] OH + H</equation>
<rateCoeff>
<Arrhenius>
<A>5.060000E+001</A>
<b>2.6699999999999999</b>
<E units="cal/mol">6290.000000</E>
</Arrhenius>
</rateCoeff>
<reactants>H2:1 O:1.0</reactants>
<products>H:1 OH:1.0</products>
</reaction>
<!-- reaction 0004 -->
<reaction reversible="yes" type="falloff" id="0004">
<equation>H + O2 (+ M) [=] HO2 (+ M)</equation>
<rateCoeff>
<Arrhenius>
<A>4.520000E+010</A>
<b>0</b>
<E units="cal/mol">0.000000</E>
</Arrhenius>
<Arrhenius name="k0">
<A>1.050000E+013</A>
<b>-1.2569999999999999</b>
<E units="cal/mol">0.000000</E>
</Arrhenius>
<efficiencies default="1.0">H2:0 H2O:0 N2:0 </efficiencies>
<falloff type="Lindemann"/>
</rateCoeff>
<reactants>H:1.0 O2:1</reactants>
<products>HO2:1.0</products>
</reaction>
<!-- reaction 0005 -->
<reaction reversible="yes" type="falloff" id="0005">
<equation>H + O2 (+ N2) [=] HO2 (+ N2)</equation>
<rateCoeff>
<Arrhenius>
<A>4.520000E+010</A>
<b>0</b>
<E units="cal/mol">0.000000</E>
</Arrhenius>
<Arrhenius name="k0">
<A>2.030000E+014</A>
<b>-1.5900000000000001</b>
<E units="cal/mol">0.000000</E>
</Arrhenius>
<efficiencies default="0.0">):1.0</efficiencies>
<falloff type="Lindemann"/>
</rateCoeff>
<reactants>H:1.0 O2:1</reactants>
<products>HO2:1.0</products>
</reaction>
<!-- reaction 0006 -->
<reaction reversible="yes" type="falloff" id="0006">
<equation>H + O2 (+ H2) [=] HO2 (+ H2)</equation>
<rateCoeff>
<Arrhenius>
<A>4.520000E+010</A>
<b>0</b>
<E units="cal/mol">0.000000</E>
</Arrhenius>
<Arrhenius name="k0">
<A>1.520000E+013</A>
<b>-1.133</b>
<E units="cal/mol">0.000000</E>
</Arrhenius>
<efficiencies default="0.0">):1.0</efficiencies>
<falloff type="Lindemann"/>
</rateCoeff>
<reactants>H:1.0 O2:1</reactants>
<products>HO2:1.0</products>
</reaction>
<!-- reaction 0007 -->
<reaction reversible="yes" type="falloff" id="0007">
<equation>H + O2 (+ H2O) [=] HO2 (+ H2O)</equation>
<rateCoeff>
<Arrhenius>
<A>4.520000E+010</A>
<b>0</b>
<E units="cal/mol">0.000000</E>
</Arrhenius>
<Arrhenius name="k0">
<A>2.100000E+017</A>
<b>-2.4369999999999998</b>
<E units="cal/mol">0.000000</E>
</Arrhenius>
<efficiencies default="0.0">):1.0</efficiencies>
<falloff type="Lindemann"/>
</rateCoeff>
<reactants>H:1.0 O2:1</reactants>
<products>HO2:1.0</products>
</reaction>
<!-- reaction 0008 -->
<reaction duplicate="yes" reversible="yes" id="0008">
<equation>OH + HO2 [=] H2O + O2</equation>
<rateCoeff>
<Arrhenius>
<A>2.130000E+025</A>
<b>-4.827</b>
<E units="cal/mol">3500.000000</E>
</Arrhenius>
</rateCoeff>
<reactants>HO2:1 OH:1.0</reactants>
<products>H2O:1.0 O2:1</products>
</reaction>
<!-- reaction 0009 -->
<reaction duplicate="yes" reversible="yes" id="0009">
<equation>OH + HO2 [=] H2O + O2</equation>
<rateCoeff>
<Arrhenius>
<A>9.100000E+011</A>
<b>0</b>
<E units="cal/mol">10964.000000</E>
</Arrhenius>
</rateCoeff>
<reactants>HO2:1 OH:1.0</reactants>
<products>H2O:1.0 O2:1</products>
</reaction>
<!-- reaction 0010 -->
<reaction reversible="yes" id="0010">
<equation>H + HO2 [=] OH + OH</equation>
<rateCoeff>
<Arrhenius>
<A>1.500000E+011</A>
<b>0</b>
<E units="cal/mol">1000.000000</E>
</Arrhenius>
</rateCoeff>
<reactants>H:1.0 HO2:1</reactants>
<products>OH:2.0</products>
</reaction>
<!-- reaction 0011 -->
<reaction reversible="yes" id="0011">
<equation>H + HO2 [=] H2 + O2</equation>
<rateCoeff>
<Arrhenius>
<A>8.450000E+008</A>
<b>0.65000000000000002</b>
<E units="cal/mol">1241.000000</E>
</Arrhenius>
</rateCoeff>
<reactants>H:1.0 HO2:1</reactants>
<products>H2:1.0 O2:1</products>
</reaction>
<!-- reaction 0012 -->
<reaction reversible="yes" id="0012">
<equation>H + HO2 [=] O + H2O</equation>
<rateCoeff>
<Arrhenius>
<A>3.010000E+010</A>
<b>0</b>
<E units="cal/mol">1721.000000</E>
</Arrhenius>
</rateCoeff>
<reactants>H:1.0 HO2:1</reactants>
<products>H2O:1 O:1.0</products>
</reaction>
<!-- reaction 0013 -->
<reaction reversible="yes" id="0013">
<equation>O + HO2 [=] O2 + OH</equation>
<rateCoeff>
<Arrhenius>
<A>3.250000E+010</A>
<b>0</b>
<E units="cal/mol">0.000000</E>
</Arrhenius>
</rateCoeff>
<reactants>HO2:1 O:1.0</reactants>
<products>O2:1.0 OH:1</products>
</reaction>
<!-- reaction 0014 -->
<reaction reversible="yes" id="0014">
<equation>OH + OH [=] O + H2O</equation>
<rateCoeff>
<Arrhenius>
<A>3.570000E+001</A>
<b>2.3999999999999999</b>
<E units="cal/mol">-2112.000000</E>
</Arrhenius>
</rateCoeff>
<reactants>OH:2.0</reactants>
<products>H2O:1 O:1.0</products>
</reaction>
<!-- reaction 0015 -->
<reaction reversible="yes" type="threeBody" id="0015">
<equation>H + H + M [=] H2 + M</equation>
<rateCoeff>
<Arrhenius>
<A>1.000000E+012</A>
<b>-1</b>
<E units="cal/mol">0.000000</E>
</Arrhenius>
<efficiencies default="1.0">H2:0 H2O:0 </efficiencies>
</rateCoeff>
<reactants>H:2.0</reactants>
<products>H2:1.0</products>
</reaction>
<!-- reaction 0016 -->
<reaction reversible="yes" id="0016">
<equation>H + H + H2 [=] H2 + H2</equation>
<rateCoeff>
<Arrhenius>
<A>9.200000E+010</A>
<b>-0.59999999999999998</b>
<E units="cal/mol">0.000000</E>
</Arrhenius>
</rateCoeff>
<reactants>H2:1 H:2.0</reactants>
<products>H2:2.0</products>
</reaction>
<!-- reaction 0017 -->
<reaction reversible="yes" id="0017">
<equation>H + H + H2O [=] H2 + H2O</equation>
<rateCoeff>
<Arrhenius>
<A>6.000000E+013</A>
<b>-1.25</b>
<E units="cal/mol">0.000000</E>
</Arrhenius>
</rateCoeff>
<reactants>H:2.0 H2O:1</reactants>
<products>H2:1.0 H2O:1</products>
</reaction>
<!-- reaction 0018 -->
<reaction reversible="yes" type="threeBody" id="0018">
<equation>H + OH + M [=] H2O + M</equation>
<rateCoeff>
<Arrhenius>
<A>2.210000E+016</A>
<b>-2</b>
<E units="cal/mol">0.000000</E>
</Arrhenius>
<efficiencies default="1.0">H2O:6.4 </efficiencies>
</rateCoeff>
<reactants>H:1.0 OH:1</reactants>
<products>H2O:1.0</products>
</reaction>
<!-- reaction 0019 -->
<reaction reversible="yes" type="threeBody" id="0019">
<equation>H + O + M [=] OH + M</equation>
<rateCoeff>
<Arrhenius>
<A>4.710000E+012</A>
<b>-1</b>
<E units="cal/mol">0.000000</E>
</Arrhenius>
<efficiencies default="1.0">H2O:6.4 </efficiencies>
</rateCoeff>
<reactants>H:1.0 O:1</reactants>
<products>OH:1.0</products>
</reaction>
<!-- reaction 0020 -->
<reaction reversible="yes" type="threeBody" id="0020">
<equation>O + O + M [=] O2 + M</equation>
<rateCoeff>
<Arrhenius>
<A>1.890000E+007</A>
<b>0</b>
<E units="cal/mol">-1788.000000</E>
</Arrhenius>
</rateCoeff>
<reactants>O:2.0</reactants>
<products>O2:1.0</products>
</reaction>
<!-- reaction 0021 -->
<reaction duplicate="yes" reversible="yes" id="0021">
<equation>HO2 + HO2 [=] H2O2 + O2</equation>
<rateCoeff>
<Arrhenius>
<A>4.200000E+011</A>
<b>0</b>
<E units="cal/mol">11982.000000</E>
</Arrhenius>
</rateCoeff>
<reactants>HO2:2.0</reactants>
<products>H2O2:1.0 O2:1</products>
</reaction>
<!-- reaction 0022 -->
<reaction duplicate="yes" reversible="yes" id="0022">
<equation>HO2 + HO2 [=] H2O2 + O2</equation>
<rateCoeff>
<Arrhenius>
<A>1.300000E+008</A>
<b>0</b>
<E units="cal/mol">-1629.000000</E>
</Arrhenius>
</rateCoeff>
<reactants>HO2:2.0</reactants>
<products>H2O2:1.0 O2:1</products>
</reaction>
<!-- reaction 0023 -->
<reaction reversible="yes" type="falloff" id="0023">
<equation>OH + OH (+ M) [=] H2O2 (+ M)</equation>
<rateCoeff>
<Arrhenius>
<A>1.240000E+011</A>
<b>-0.37</b>
<E units="cal/mol">0.000000</E>
</Arrhenius>
<Arrhenius name="k0">
<A>3.040000E+024</A>
<b>-4.6299999999999999</b>
<E units="cal/mol">2049.000000</E>
</Arrhenius>
<falloff type="Troe">0.47 100 2000 1e+015 </falloff>
</rateCoeff>
<reactants>OH:2.0</reactants>
<products>H2O2:1.0</products>
</reaction>
<!-- reaction 0024 -->
<reaction reversible="yes" id="0024">
<equation>H2O2 + H [=] HO2 + H2</equation>
<rateCoeff>
<Arrhenius>
<A>1.980000E+003</A>
<b>2</b>
<E units="cal/mol">2435.000000</E>
</Arrhenius>
</rateCoeff>
<reactants>H:1 H2O2:1.0</reactants>
<products>H2:1 HO2:1.0</products>
</reaction>
<!-- reaction 0025 -->
<reaction reversible="yes" id="0025">
<equation>H2O2 + H [=] OH + H2O</equation>
<rateCoeff>
<Arrhenius>
<A>3.070000E+010</A>
<b>0</b>
<E units="cal/mol">4217.000000</E>
</Arrhenius>
</rateCoeff>
<reactants>H:1 H2O2:1.0</reactants>
<products>H2O:1 OH:1.0</products>
</reaction>
<!-- reaction 0026 -->
<reaction reversible="yes" id="0026">
<equation>H2O2 + O [=] OH + HO2</equation>
<rateCoeff>
<Arrhenius>
<A>9.550000E+003</A>
<b>2</b>
<E units="cal/mol">3970.000000</E>
</Arrhenius>
</rateCoeff>
<reactants>H2O2:1.0 O:1</reactants>
<products>HO2:1 OH:1.0</products>
</reaction>
<!-- reaction 0027 -->
<reaction reversible="yes" id="0027">
<equation>H2O2 + OH [=] H2O + HO2</equation>
<rateCoeff>
<Arrhenius>
<A>2.400000E-003</A>
<b>4.0419999999999998</b>
<E units="cal/mol">-2162.000000</E>
</Arrhenius>
</rateCoeff>
<reactants>H2O2:1.0 OH:1</reactants>
<products>H2O:1.0 HO2:1</products>
</reaction>
</reactionData>
</ctml>
Raw
therm.dat
THERMO ALL
200.000 1000.000 5000.000
AR 120186AR 1 G 0200.00 5000.00 1000.00 1
0.02500000E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
-0.07453750E+04 0.04366001E+02 0.02500000E+02 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00-0.07453750E+04 0.04366001E+02 4
H 120186H 1 G 0200.00 5000.00 1000.00 1
0.02500000E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.02547163E+06-0.04601176E+01 0.02500000E+02 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 0.02547163E+06-0.04601176E+01 4
H2 121286H 2 G 0200.00 5000.00 1000.00 1
0.02991423E+02 0.07000644E-02-0.05633829E-06-0.09231578E-10 0.01582752E-13 2
-0.08350340E+04-0.01355110E+02 0.03298124E+02 0.08249442E-02-0.08143015E-05 3
-0.09475434E-09 0.04134872E-11-0.01012521E+05-0.03294094E+02 4
H2O 20387H 2O 1 G 0200.00 5000.00 1000.00 1
0.02672146E+02 0.03056293E-01-0.08730260E-05 0.01200996E-08-0.06391618E-13 2
-0.02989921E+06 0.06862817E+02 0.03386842E+02 0.03474982E-01-0.06354696E-04 3
0.06968581E-07-0.02506588E-10-0.03020811E+06 0.02590233E+02 4
H2O2 120186H 2O 2 G 0200.00 5000.00 1000.00 1
0.04573167E+02 0.04336136E-01-0.01474689E-04 0.02348904E-08-0.01431654E-12 2
-0.01800696E+06 0.05011370E+01 0.03388754E+02 0.06569226E-01-0.01485013E-05 3
-0.04625806E-07 0.02471515E-10-0.01766315E+06 0.06785363E+02 4
HO2 20387H 1O 2 G 0200.00 5000.00 1000.00 1
0.04072191E+02 0.02131296E-01-0.05308145E-05 0.06112269E-09-0.02841165E-13 2
-0.01579727E+04 0.03476029E+02 0.02979963E+02 0.04996697E-01-0.03790997E-04 3
0.02354192E-07-0.08089024E-11 0.01762274E+04 0.09222724E+02 4
O 120186O 1 G 0200.00 5000.00 1000.00 1
0.02542060E+02-0.02755062E-03-0.03102803E-07 0.04551067E-10-0.04368052E-14 2
0.02923080E+06 0.04920308E+02 0.02946429E+02-0.01638166E-01 0.02421032E-04 3
-0.01602843E-07 0.03890696E-11 0.02914764E+06 0.02963995E+02 4
O2 121386O 2 G 0200.00 5000.00 1000.00 1
0.03697578E+02 0.06135197E-02-0.01258842E-05 0.01775281E-09-0.01136435E-13 2
-0.01233930E+05 0.03189166E+02 0.03212936E+02 0.01127486E-01-0.05756150E-05 3
0.01313877E-07-0.08768554E-11-0.01005249E+05 0.06034738E+02 4
OH 121286O 1H 1 G 0200.00 5000.00 1000.00 1
0.02882730E+02 0.01013974E-01-0.02276877E-05 0.02174684E-09-0.05126305E-14 2
0.03886888E+05 0.05595712E+02 0.03637266E+02 0.01850910E-02-0.01676165E-04 3
0.02387203E-07-0.08431442E-11 0.03606782E+05 0.01358860E+02 4
N2 121286N 2 G 0200.00 5000.00 1000.00 1
0.02926640E+02 0.01487977E-01-0.05684761E-05 0.01009704E-08-0.06753351E-13 2
-0.09227977E+04 0.05980528E+02 0.03298677E+02 0.01408240E-01-0.03963222E-04 3
0.05641515E-07-0.02444855E-10-0.01020900E+05 0.03950372E+02 4
END
Raw
tran.dat
CO 1 98.100 3.650 0.000 1.950 1.800
H2O 2 572.400 2.605 1.844 0.000 4.000
H2 1 38.000 2.920 0.000 0.790 280.000
CO2 1 244.000 3.763 0.000 2.650 2.100
O2 1 107.400 3.458 0.000 1.600 3.800
H2O2 2 107.400 3.458 0.000 0.000 3.800
OH 1 80.000 2.750 0.000 0.000 0.000
HO2 2 107.400 3.458 0.000 0.000 1.000 ! *
H 0 145.000 2.050 0.000 0.000 0.000
O 0 80.000 2.750 0.000 0.000 0.000
AR 0 136.500 3.330 0.000 0.000 0.000
N2 1 97.530 3.621 0.000 1.760 4.000
HE 0 10.200 2.576 0.000 0.000 0.000 ! *
!
! Transport data for H2/O2 reaction mechanism
! Li, J., Zhao, Z., Kazakov, A., and Dryer, F.L. "An Updated Comprehensive Kinetic Model
! for H2 Combustion", Fall Technical Meeting of the Eastern States Section of the
! Combustion Institute, Penn State University, University Park, PA, October 26-29, 2003.
!
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