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prager ... master

Author SHA1 Message Date
ignis
7e3d63e886 Speelman data run 2017-01-25 16:45:34 +09:00
ignis
ea05b19f20 corrected cation names 2017-01-02 16:38:07 +09:00
94 changed files with 915945 additions and 715745 deletions
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700
0.org/AR
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@ -1,73 +0,0 @@
/*--------------------------------*- C++ -*----------------------------------*\
| ========= | |
| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox |
| \\ / O peration | Version: 2.4.x |
| \\ / A nd | Web: www.OpenFOAM.org |
| \\/ M anipulation | |
\*---------------------------------------------------------------------------*/
FoamFile
{
version 2.0;
format ascii;
class volScalarField;
location "1.00003";
object C2H3O+;
}
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
dimensions [0 0 0 0 0 0 0];
internalField uniform 0;
boundaryField
{
nzLow
{
type inletOutlet;
phi phi.C2H3O+;
inletValue uniform 0;
value uniform 0;
}
nzUpp
{
type inletOutlet;
phi phi.C2H3O+;
inletValue uniform 0;
value uniform 0;
}
coLow
{
type inletOutlet;
phi phi.C2H3O+;
inletValue uniform 0;
value uniform 0;
}
coUpp
{
type inletOutlet;
phi phi.C2H3O+;
inletValue uniform 0;
value uniform 0;
}
outlet
{
type inletOutlet;
inletValue uniform 0;
value uniform 0;
}
front
{
type wedge;
}
back
{
type wedge;
}
axis
{
type empty;
}
}
// ************************************************************************* //

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@ -1,73 +0,0 @@
/*--------------------------------*- C++ -*----------------------------------*\
| ========= | |
| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox |
| \\ / O peration | Version: 2.4.x |
| \\ / A nd | Web: www.OpenFOAM.org |
| \\/ M anipulation | |
\*---------------------------------------------------------------------------*/
FoamFile
{
version 2.0;
format ascii;
class volScalarField;
location "1.00003";
object CH5O+;
}
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
dimensions [0 0 0 0 0 0 0];
internalField uniform 0;
boundaryField
{
nzLow
{
type inletOutlet;
phi phi.CH5O+;
inletValue uniform 0;
value uniform 0;
}
nzUpp
{
type inletOutlet;
phi phi.CH5O+;
inletValue uniform 0;
value uniform 0;
}
coLow
{
type inletOutlet;
phi phi.CH5O+;
inletValue uniform 0;
value uniform 0;
}
coUpp
{
type inletOutlet;
phi phi.CH5O+;
inletValue uniform 0;
value uniform 0;
}
outlet
{
type inletOutlet;
inletValue uniform 0;
value uniform 0;
}
front
{
type wedge;
}
back
{
type wedge;
}
axis
{
type empty;
}
}
// ************************************************************************* //

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0.org/CHO2-
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/*--------------------------------*- C++ -*----------------------------------*\
| ========= | |
| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox |
| \\ / O peration | Version: 2.4.x |
| \\ / A nd | Web: www.OpenFOAM.org |
| \\/ M anipulation | |
\*---------------------------------------------------------------------------*/
FoamFile
{
version 2.0;
format ascii;
class volScalarField;
location "1.00003";
object CHO2-;
}
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
dimensions [0 0 0 0 0 0 0];
internalField uniform 0;
boundaryField
{
nzLow
{
type inletOutlet;
phi phi.CHO2-;
inletValue uniform 0;
value uniform 0;
}
nzUpp
{
type inletOutlet;
phi phi.CHO2-;
inletValue uniform 0;
value uniform 0;
}
coLow
{
type inletOutlet;
phi phi.CHO2-;
inletValue uniform 0;
value uniform 0;
}
coUpp
{
type inletOutlet;
phi phi.CHO2-;
inletValue uniform 0;
value uniform 0;
}
outlet
{
type inletOutlet;
inletValue uniform 0;
value uniform 0;
}
front
{
type wedge;
}
back
{
type wedge;
}
axis
{
type empty;
}
}
// ************************************************************************* //

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0.org/CHO3-
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/*--------------------------------*- C++ -*----------------------------------*\
| ========= | |
| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox |
| \\ / O peration | Version: 2.4.x |
| \\ / A nd | Web: www.OpenFOAM.org |
| \\/ M anipulation | |
\*---------------------------------------------------------------------------*/
FoamFile
{
version 2.0;
format ascii;
class volScalarField;
location "1.00003";
object CHO3-;
}
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
dimensions [0 0 0 0 0 0 0];
internalField uniform 0;
boundaryField
{
nzLow
{
type inletOutlet;
phi phi.CHO3-;
inletValue uniform 0;
value uniform 0;
}
nzUpp
{
type inletOutlet;
phi phi.CHO3-;
inletValue uniform 0;
value uniform 0;
}
coLow
{
type inletOutlet;
phi phi.CHO3-;
inletValue uniform 0;
value uniform 0;
}
coUpp
{
type inletOutlet;
phi phi.CHO3-;
inletValue uniform 0;
value uniform 0;
}
outlet
{
type inletOutlet;
inletValue uniform 0;
value uniform 0;
}
front
{
type wedge;
}
back
{
type wedge;
}
axis
{
type empty;
}
}
// ************************************************************************* //

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/*--------------------------------*- C++ -*----------------------------------*\
| ========= | |
| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox |
| \\ / O peration | Version: 2.4.x |
| \\ / A nd | Web: www.OpenFOAM.org |
| \\/ M anipulation | |
\*---------------------------------------------------------------------------*/
FoamFile
{
version 2.0;
format ascii;
class volScalarField;
location "1.00003";
object CO3-;
}
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
dimensions [0 0 0 0 0 0 0];
internalField uniform 0;
boundaryField
{
nzLow
{
type inletOutlet;
phi phi.CO3-;
inletValue uniform 0;
value uniform 0;
}
nzUpp
{
type inletOutlet;
phi phi.CO3-;
inletValue uniform 0;
value uniform 0;
}
coLow
{
type inletOutlet;
phi phi.CO3-;
inletValue uniform 0;
value uniform 0;
}
coUpp
{
type inletOutlet;
phi phi.CO3-;
inletValue uniform 0;
value uniform 0;
}
outlet
{
type inletOutlet;
inletValue uniform 0;
value uniform 0;
}
front
{
type wedge;
}
back
{
type wedge;
}
axis
{
type empty;
}
}
// ************************************************************************* //

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0.org/E-
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@ -10,7 +10,7 @@ FoamFile
version 2.0;
format ascii;
class volScalarField;
location "1.00003";
location "0.0431500000000225";
object E-;
}
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //

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0.org/O-
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/*--------------------------------*- C++ -*----------------------------------*\
| ========= | |
| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox |
| \\ / O peration | Version: 2.4.x |
| \\ / A nd | Web: www.OpenFOAM.org |
| \\/ M anipulation | |
\*---------------------------------------------------------------------------*/
FoamFile
{
version 2.0;
format ascii;
class volScalarField;
location "1.00003";
object O-;
}
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
dimensions [0 0 0 0 0 0 0];
internalField uniform 0;
boundaryField
{
nzLow
{
type inletOutlet;
phi phi.O-;
inletValue uniform 0;
value uniform 0;
}
nzUpp
{
type inletOutlet;
phi phi.O-;
inletValue uniform 0;
value uniform 0;
}
coLow
{
type inletOutlet;
phi phi.O-;
inletValue uniform 0;
value uniform 0;
}
coUpp
{
type inletOutlet;
phi phi.O-;
inletValue uniform 0;
value uniform 0;
}
outlet
{
type inletOutlet;
inletValue uniform 0;
value uniform 0;
}
front
{
type wedge;
}
back
{
type wedge;
}
axis
{
type empty;
}
}
// ************************************************************************* //

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/*--------------------------------*- C++ -*----------------------------------*\
| ========= | |
| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox |
| \\ / O peration | Version: 2.4.x |
| \\ / A nd | Web: www.OpenFOAM.org |
| \\/ M anipulation | |
\*---------------------------------------------------------------------------*/
FoamFile
{
version 2.0;
format ascii;
class volScalarField;
location "1.00003";
object O2-;
}
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
dimensions [0 0 0 0 0 0 0];
internalField uniform 0;
boundaryField
{
nzLow
{
type inletOutlet;
phi phi.O2-;
inletValue uniform 0;
value uniform 0;
}
nzUpp
{
type inletOutlet;
phi phi.O2-;
inletValue uniform 0;
value uniform 0;
}
coLow
{
type inletOutlet;
phi phi.O2-;
inletValue uniform 0;
value uniform 0;
}
coUpp
{
type inletOutlet;
phi phi.O2-;
inletValue uniform 0;
value uniform 0;
}
outlet
{
type inletOutlet;
inletValue uniform 0;
value uniform 0;
}
front
{
type wedge;
}
back
{
type wedge;
}
axis
{
type empty;
}
}
// ************************************************************************* //

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/*--------------------------------*- C++ -*----------------------------------*\
| ========= | |
| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox |
| \\ / O peration | Version: 2.4.x |
| \\ / A nd | Web: www.OpenFOAM.org |
| \\/ M anipulation | |
\*---------------------------------------------------------------------------*/
FoamFile
{
version 2.0;
format ascii;
class volScalarField;
location "1.00003";
object OH-;
}
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
dimensions [0 0 0 0 0 0 0];
internalField uniform 0;
boundaryField
{
nzLow
{
type inletOutlet;
phi phi.OH-;
inletValue uniform 0;
value uniform 0;
}
nzUpp
{
type inletOutlet;
phi phi.OH-;
inletValue uniform 0;
value uniform 0;
}
coLow
{
type inletOutlet;
phi phi.OH-;
inletValue uniform 0;
value uniform 0;
}
coUpp
{
type inletOutlet;
phi phi.OH-;
inletValue uniform 0;
value uniform 0;
}
outlet
{
type inletOutlet;
inletValue uniform 0;
value uniform 0;
}
front
{
type wedge;
}
back
{
type wedge;
}
axis
{
type empty;
}
}
// ************************************************************************* //

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cantera-transport.cti
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@ -17,9 +17,7 @@ ideal_gas(name='gas',
CH2CO HCCOH N NH NH2 NH3 NNH
NO NO2 N2O HNO CN HCN H2CN
HCNN HCNO HOCN HNCO NCO N2 AR
C3H7 C3H8 CH2CHO CH3CHO HCO+ H3O+ E-
C2H3O+ CH5O+ O2- OH- CO3- CHO2- O-
CH3CO CHO3-""",
C3H7 C3H8 CH2CHO CH3CHO HCO+ H3O+ E-""",
reactions='all',
transport='Mix',
initial_state=state(temperature=300.0, pressure=OneAtm))
@ -924,145 +922,6 @@ species(name=u'E-',
well_depth=498.0),
note=u'SAND86')
species(name=u'C2H3O+',
atoms='H:3 C:2 E:-1 O:1',
thermo=(NASA([200.00, 1000.00],
[ 4.03587050E+00, 8.77294870E-04, 3.07100100E-05,
-3.92475650E-08, 1.52968690E-11, 7.78648320E+04,
7.86176820E+00]),
NASA([1000.00, 6000.00],
[ 5.31371650E+00, 9.17377930E-03, -3.32203860E-06,
5.39474560E-10, -3.24523680E-14, 7.69018650E+04,
-1.67575580E+00])),
transport=gas_transport(geom='nonlinear',
diam=4.162,
well_depth=224.7,
rot_relax=1.0))
species(name=u'CH5O+',
atoms='H:5 C:1 E:-1 O:1',
thermo=(NASA([300.00, 1000.00],
[ 2.66011500E+00, 7.34150800E-03, 7.17005000E-06,
-8.79319400E-09, 2.39057000E-12, 6.93354670E+04,
1.12326310E+01]),
NASA([1000.00, 5000.00],
[ 4.02906100E+00, 9.37659300E-03, -3.05025400E-06,
4.35879300E-10, -2.22472300E-14, 6.85310370E+04,
2.37819500E+00])),
transport=gas_transport(geom='nonlinear',
diam=3.69,
well_depth=417.0,
dipole=1.7,
rot_relax=2.0))
species(name=u'O2-',
atoms='E:1 O:2',
thermo=(NASA([298.15, 2008.71],
[ 3.10217180E+00, 2.79808750E-03, -2.26511260E-06,
8.69165170E-10, -1.27218840E-13, -6.80747930E+03,
6.76090200E+00]),
NASA([2008.71, 6000.00],
[ 4.25928670E+00, 2.24680720E-04, -5.13979550E-08,
7.35459780E-12, -3.85586520E-16, -7.24262520E+03,
4.75996970E-01])),
transport=gas_transport(geom='linear',
diam=3.458,
well_depth=107.4,
polar=1.6,
rot_relax=3.8))
species(name=u'OH-',
atoms='H:1 E:1 O:1',
thermo=(NASA([298.15, 1000.00],
[ 3.43279956E+00, 6.19656310E-04, -1.89930992E-06,
2.37365946E-09, -8.55103755E-13, -1.82613086E+04,
1.06053670E+00]),
NASA([1000.00, 6000.00],
[ 2.83405701E+00, 1.07058023E-03, -2.62459398E-07,
3.08376435E-11, -1.31383862E-15, -1.80186974E+04,
4.49464762E+00])),
transport=gas_transport(geom='linear',
diam=2.75,
well_depth=80.0),
note=u'L3/93')
species(name=u'CO3-',
atoms='C:1 E:1 O:3',
thermo=(NASA([150.00, 339.08],
[ 4.90333500E+00, -1.69939060E-02, 1.02391140E-04,
-1.63537310E-07, 8.82057840E-11, -7.58988410E+04,
3.41190540E+00]),
NASA([339.08, 3500.00],
[ 9.40855560E-01, 1.90453720E-02, -1.70140370E-05,
7.08746220E-09, -1.13505000E-12, -7.55591460E+04,
1.92203080E+01])),
transport=gas_transport(geom='nonlinear',
diam=3.97,
well_depth=436.0,
rot_relax=2.0))
species(name=u'CHO2-',
atoms='H:1 C:1 E:1 O:2',
thermo=(NASA([298.15, 1000.00],
[ 3.48845650E+00, -2.91890924E-04, 2.01968637E-05,
-2.37910014E-08, 8.54664245E-12, -5.79368089E+04,
8.87310001E+00]),
NASA([1000.00, 6000.00],
[ 4.64053354E+00, 5.14243825E-03, -1.93660556E-06,
3.22416463E-10, -1.97122674E-14, -5.87433109E+04,
6.51021976E-01])),
transport=gas_transport(geom='nonlinear',
diam=3.763,
well_depth=244.0,
polar=2.65,
rot_relax=2.1),
note=u'FormyloxyT01/07')
species(name=u'O-',
atoms='E:1 O:1',
thermo=(NASA([298.15, 1000.00],
[ 2.90805921E+00, -1.69804907E-03, 2.98069956E-06,
-2.43835127E-09, 7.61229313E-13, 1.14138341E+04,
2.80339097E+00]),
NASA([1000.00, 6000.00],
[ 2.54474868E+00, -4.66695419E-05, 1.84912310E-08,
-3.18159131E-12, 1.98962894E-16, 1.14822713E+04,
4.52131018E+00])),
transport=gas_transport(geom='linear',
diam=2.75,
well_depth=80.0),
note=u'RUS89')
species(name=u'CH3CO',
atoms='H:3 C:2 O:1',
thermo=(NASA([200.00, 1000.00],
[ 4.03587050E+00, 8.77294870E-04, 3.07100100E-05,
-3.92475650E-08, 1.52968690E-11, -2.68207380E+03,
7.86176820E+00]),
NASA([1000.00, 6000.00],
[ 5.31371650E+00, 9.17377930E-03, -3.32203860E-06,
5.39474560E-10, -3.24523680E-14, -3.64504140E+03,
-1.67575580E+00])),
transport=gas_transport(geom='nonlinear',
diam=3.97,
well_depth=436.0,
rot_relax=2.0))
species(name=u'CHO3-',
atoms='H:1 C:1 E:1 O:3',
thermo=(NASA([150.00, 244.14],
[ 8.87177390E+00, -1.00012500E-01, 7.37935750E-04,
-2.23146170E-06, 2.62892210E-09, -9.11940140E+04,
-7.96409940E+00]),
NASA([244.14, 3500.50],
[ 8.58985530E-01, 2.24174300E-02, -1.90572650E-05,
7.92866500E-09, -1.30687420E-12, -9.07472700E+04,
2.02318330E+01])),
transport=gas_transport(geom='nonlinear',
diam=3.97,
well_depth=436.0,
rot_relax=2.0))
#-------------------------------------------------------------------------------
# Reaction data
#-------------------------------------------------------------------------------
@ -2174,200 +2033,10 @@ reaction('HO2 + C3H7 => OH + C2H5 + CH2O', [2.410000e+13, 0.0, 0.0])
reaction('CH3 + C3H7 <=> 2 C2H5', [1.927000e+13, -0.32, 0.0])
# Reaction 326
reaction('CH + O <=> HCO+ + E-', [2.510000e+11, 0.0, 1700.0])
reaction('CH + O <=> HCO+ + E-', [2.512000e+11, 0.0, 1701.24])
# Reaction 327
reaction('HCO+ + E- <=> CO + H', [7.400000e+18, -0.68, 0.0])
reaction('HCO+ + H2O <=> CO + H3O+', [1.000000e+16, -0.0897, 0.0])
# Reaction 328
reaction('HCO+ + H2O <=> H3O+ + CO', [1.510000e+15, 0.0, 0.0])
# Reaction 329
reaction('H3O+ + E- <=> H2O + H', [2.290000e+18, -0.5, 0.0])
# Reaction 330
reaction('H3O+ + E- <=> OH + H + H', [7.950000e+21, -1.37, 0.0])
# Reaction 331
reaction('H3O+ + E- <=> H2 + OH', [1.250000e+19, -0.5, 0.0])
# Reaction 332
reaction('H3O+ + E- <=> O + H2 + H', [6.000000e+17, -0.3, 0.0])
# Reaction 333
reaction('H3O+ + C <=> HCO+ + H2', [6.020000e+12, 0.0, 0.0])
# Reaction 334
reaction('HCO+ + CH2CO <=> C2H3O+ + CO', [1.260000e+15, -0.05, 0.0])
# Reaction 335
reaction('HCO+ + CH3 <=> C2H3O+ + H', [7.760000e+14, -0.01, 0.0])
# Reaction 336
reaction('C2H3O+ + E- <=> CH2CO + H', [2.290000e+18, -0.5, 0.0])
# Reaction 337
reaction('H3O+ + CH2CO <=> C2H3O+ + H2O', [1.200000e+15, 0.0, 0.0])
# Reaction 338
reaction('C2H3O+ + E- <=> CO + CH3', [2.400000e+17, -0.05, 0.0])
# Reaction 339
reaction('C2H3O+ + O <=> HCO+ + CH2O', [2.000000e+14, 0.0, 0.0])
# Reaction 340
reaction('HCO+ + CH3OH <=> CH5O+ + CO', [8.710000e+14, -0.06, 0.0])
# Reaction 341
reaction('H3O+ + CH3OH <=> CH5O+ + H2O', [1.510000e+15, 0.0, 0.0])
# Reaction 342
reaction('CH5O+ + E- <=> CH3OH + H', [2.400000e+17, -0.05, 0.0])
# Reaction 343
reaction('CH5O+ + CH2CO <=> C2H3O+ + CH3OH', [1.490000e+15, -0.08, -83.652])
# Reaction 344
reaction('O2- + H2 <=> H2O2 + E-', [6.020000e+14, 0.0, 0.0])
# Reaction 345
reaction('O2- + H <=> HO2 + E-', [7.230000e+14, 0.0, 0.0])
# Reaction 346
reaction('O2- + OH <=> OH- + O2', [6.020000e+13, 0.0, 0.0])
# Reaction 347
reaction('O2- + H <=> OH- + O', [1.080000e+15, 0.0, 0.0])
# Reaction 348
reaction('OH- + O <=> HO2 + E-', [1.200000e+14, 0.0, 0.0])
# Reaction 349
reaction('OH- + H <=> H2O + E-', [1.080000e+15, 0.0, 0.0])
# Reaction 350
reaction('OH- + C <=> HCO + E-', [3.000000e+14, 0.0, 0.0])
# Reaction 351
reaction('OH- + CH <=> CH2O + E-', [3.000000e+14, 0.0, 0.0])
# Reaction 352
reaction('OH- + CH3 <=> CH3OH + E-', [6.020000e+14, 0.0, 0.0])
# Reaction 353
reaction('CO3- + H <=> OH- + CO2', [1.020000e+14, 0.0, 0.0])
# Reaction 354
reaction('CO3- + O <=> O2- + CO2', [4.600000e+13, 0.0, 0.0])
# Reaction 355
reaction('CHO2- + H <=> CO2 + H2 + E-', [1.160000e+14, 0.0, 0.0])
# Reaction 356
reaction('OH- + HCO <=> CHO2- + H', [2.960000e+15, -0.14, -105.16])
# Reaction 357
reaction('O- + C <=> CO + E-', [3.010000e+14, 0.0, 0.0])
# Reaction 358
reaction('O- + H2 <=> OH- + H', [1.990000e+13, 0.0, 0.0])
# Reaction 359
reaction('O- + CH4 <=> OH- + CH3', [6.020000e+13, 0.0, 0.0])
# Reaction 360
reaction('O- + H2O <=> OH- + OH', [8.430000e+14, 0.0, 0.0])
# Reaction 361
reaction('O- + CH2O <=> OH- + HCO', [5.600000e+14, 0.0, 0.0])
# Reaction 362
reaction('O- + CH2O <=> CHO2- + H', [1.310000e+15, 0.0, 0.0])
# Reaction 363
reaction('O- + C2H6 <=> C2H5 + OH-', [6.130000e+15, -0.5, 0.0])
# Reaction 364
reaction('O- + H <=> OH + E-', [3.010000e+14, 0.0, 0.0])
# Reaction 365
reaction('O- + H2 <=> H2O + E-', [4.220000e+14, 0.0, 0.0])
# Reaction 366
reaction('O- + CH <=> HCO + E-', [3.010000e+14, 0.0, 0.0])
# Reaction 367
reaction('O- + CH2 <=> CH2O + E-', [3.010000e+14, 0.0, 0.0])
# Reaction 368
reaction('O- + CO <=> CO2 + E-', [3.910000e+14, 0.0, 0.0])
# Reaction 369
reaction('O- + O <=> O2 + E-', [8.430000e+13, 0.0, 0.0])
# Reaction 370
reaction('O- + C2H2 <=> CH2CO + E-', [7.230000e+14, 0.0, 0.0])
# Reaction 371
reaction('O- + H2O <=> H2O2 + E-', [3.610000e+11, 0.0, 0.0])
# Reaction 372
reaction('O2- + O <=> O- + O2', [1.990000e+14, 0.0, 0.0])
# Reaction 373
reaction('O2- + C2H3O+ <=> O2 + CH3CO', [2.090000e+18, -0.5, 0.0])
# Reaction 374
reaction('O2- + C2H3O+ <=> O2 + CH2CO + H', [1.000000e+18, 0.0, 0.0])
# Reaction 375
reaction('O2- + CH5O+ <=> O2 + CH3 + H2O', [1.000000e+18, 0.0, 0.0])
# Reaction 376
reaction('O- + C2H3O+ <=> O + CH3CO', [2.090000e+18, -0.5, 0.0])
# Reaction 377
reaction('O- + C2H3O+ <=> O + CH2CO + H', [1.000000e+18, 0.0, 0.0])
# Reaction 378
reaction('O- + C2H3O+ <=> O + CH2CHO', [1.000000e+18, 0.0, 0.0])
# Reaction 379
reaction('O- + CH5O+ <=> O + CH3 + H2O', [1.000000e+18, 0.0, 0.0])
# Reaction 380
reaction('CHO3- + C2H3O+ <=> CH3CO + CO2 + OH', [2.000000e+18, 0.0, 0.0])
# Reaction 381
reaction('CHO3- + CH5O+ <=> CH3OH + H2O + CO2', [2.000000e+18, 0.0, 0.0])
# Reaction 382
reaction('O2 + E- + O <=> O2- + O', [3.630000e+16, 0.0, 0.0])
# Reaction 383
reaction('O2 + E- + O2 <=> O2- + O2', [1.520000e+21, -1.0, 1193.0])
# Reaction 384
reaction('O2 + E- + H2O <=> O2- + H2O', [5.080000e+18, 0.0, 0.0])
# Reaction 385
reaction('O2 + E- + N2 <=> O2- + N2', [3.590000e+21, -2.0, 138.52])
# Reaction 386
three_body_reaction('E- + OH + M <=> OH- + M', [1.090000e+17, 0.0, 0.0],
efficiencies='CO2:1.5 CO:0.75 H2:1.0 H2O:6.5 CH4:3.0 N2:0.4 O2:0.4')
# Reaction 387
reaction('OH- + CO2 + O2 <=> CHO3- + O2', [2.760000e+20, 0.0, 0.0])
# Reaction 388
reaction('OH- + CO2 + H2O <=> CHO3- + H2O', [1.100000e+21, 0.0, 0.0])
# Reaction 389
reaction('E- + O + O2 <=> O- + O2', [3.630000e+16, 0.0, 0.0])
# Reaction 390
reaction('E- + O + O <=> O- + O', [3.020000e+17, 0.0, 0.0])
# Reaction 391
reaction('O- + CO2 + O2 <=> CO3- + O2', [1.120000e+20, 0.0, 0.0])
reaction('H3O+ + E- <=> H2O + H', [1.440000e+17, 0.0, 0.0])

4
constant/chemistryProperties
View file

@ -17,13 +17,13 @@ FoamFile
chemistryType
{
chemistrySolver EulerImplicit;
chemistrySolver ode;
chemistryThermo psi;
}
chemistry on;
initialChemicalTimeStep 1e-07;
initialChemicalTimeStep 1e-10;
EulerImplicitCoeffs
{

339
constant/gri/grimech30.cti
View file

@ -17,9 +17,7 @@ ideal_gas(name='gas',
CH2CO HCCOH N NH NH2 NH3 NNH
NO NO2 N2O HNO CN HCN H2CN
HCNN HCNO HOCN HNCO NCO N2 AR
C3H7 C3H8 CH2CHO CH3CHO HCO+ H3O+ E-
C2H3O+ CH5O+ O2- OH- CO3- CHO2- O-
CH3CO CHO3-""",
C3H7 C3H8 CH2CHO CH3CHO HCO+ H3O+ E-""",
reactions='all',
transport='Mix',
initial_state=state(temperature=300.0, pressure=OneAtm))
@ -924,145 +922,6 @@ species(name=u'E-',
well_depth=498.0),
note=u'SAND86')
species(name=u'C2H3O+',
atoms='H:3 C:2 E:-1 O:1',
thermo=(NASA([200.00, 1000.00],
[ 4.03587050E+00, 8.77294870E-04, 3.07100100E-05,
-3.92475650E-08, 1.52968690E-11, 7.78648320E+04,
7.86176820E+00]),
NASA([1000.00, 6000.00],
[ 5.31371650E+00, 9.17377930E-03, -3.32203860E-06,
5.39474560E-10, -3.24523680E-14, 7.69018650E+04,
-1.67575580E+00])),
transport=gas_transport(geom='nonlinear',
diam=4.162,
well_depth=224.7,
rot_relax=1.0))
species(name=u'CH5O+',
atoms='H:5 C:1 E:-1 O:1',
thermo=(NASA([300.00, 1000.00],
[ 2.66011500E+00, 7.34150800E-03, 7.17005000E-06,
-8.79319400E-09, 2.39057000E-12, 6.93354670E+04,
1.12326310E+01]),
NASA([1000.00, 5000.00],
[ 4.02906100E+00, 9.37659300E-03, -3.05025400E-06,
4.35879300E-10, -2.22472300E-14, 6.85310370E+04,
2.37819500E+00])),
transport=gas_transport(geom='nonlinear',
diam=3.69,
well_depth=417.0,
dipole=1.7,
rot_relax=2.0))
species(name=u'O2-',
atoms='E:1 O:2',
thermo=(NASA([298.15, 2008.71],
[ 3.10217180E+00, 2.79808750E-03, -2.26511260E-06,
8.69165170E-10, -1.27218840E-13, -6.80747930E+03,
6.76090200E+00]),
NASA([2008.71, 6000.00],
[ 4.25928670E+00, 2.24680720E-04, -5.13979550E-08,
7.35459780E-12, -3.85586520E-16, -7.24262520E+03,
4.75996970E-01])),
transport=gas_transport(geom='linear',
diam=3.458,
well_depth=107.4,
polar=1.6,
rot_relax=3.8))
species(name=u'OH-',
atoms='H:1 E:1 O:1',
thermo=(NASA([298.15, 1000.00],
[ 3.43279956E+00, 6.19656310E-04, -1.89930992E-06,
2.37365946E-09, -8.55103755E-13, -1.82613086E+04,
1.06053670E+00]),
NASA([1000.00, 6000.00],
[ 2.83405701E+00, 1.07058023E-03, -2.62459398E-07,
3.08376435E-11, -1.31383862E-15, -1.80186974E+04,
4.49464762E+00])),
transport=gas_transport(geom='linear',
diam=2.75,
well_depth=80.0),
note=u'L3/93')
species(name=u'CO3-',
atoms='C:1 E:1 O:3',
thermo=(NASA([150.00, 339.08],
[ 4.90333500E+00, -1.69939060E-02, 1.02391140E-04,
-1.63537310E-07, 8.82057840E-11, -7.58988410E+04,
3.41190540E+00]),
NASA([339.08, 3500.00],
[ 9.40855560E-01, 1.90453720E-02, -1.70140370E-05,
7.08746220E-09, -1.13505000E-12, -7.55591460E+04,
1.92203080E+01])),
transport=gas_transport(geom='nonlinear',
diam=3.97,
well_depth=436.0,
rot_relax=2.0))
species(name=u'CHO2-',
atoms='H:1 C:1 E:1 O:2',
thermo=(NASA([298.15, 1000.00],
[ 3.48845650E+00, -2.91890924E-04, 2.01968637E-05,
-2.37910014E-08, 8.54664245E-12, -5.79368089E+04,
8.87310001E+00]),
NASA([1000.00, 6000.00],
[ 4.64053354E+00, 5.14243825E-03, -1.93660556E-06,
3.22416463E-10, -1.97122674E-14, -5.87433109E+04,
6.51021976E-01])),
transport=gas_transport(geom='nonlinear',
diam=3.763,
well_depth=244.0,
polar=2.65,
rot_relax=2.1),
note=u'FormyloxyT01/07')
species(name=u'O-',
atoms='E:1 O:1',
thermo=(NASA([298.15, 1000.00],
[ 2.90805921E+00, -1.69804907E-03, 2.98069956E-06,
-2.43835127E-09, 7.61229313E-13, 1.14138341E+04,
2.80339097E+00]),
NASA([1000.00, 6000.00],
[ 2.54474868E+00, -4.66695419E-05, 1.84912310E-08,
-3.18159131E-12, 1.98962894E-16, 1.14822713E+04,
4.52131018E+00])),
transport=gas_transport(geom='linear',
diam=2.75,
well_depth=80.0),
note=u'RUS89')
species(name=u'CH3CO',
atoms='H:3 C:2 O:1',
thermo=(NASA([200.00, 1000.00],
[ 4.03587050E+00, 8.77294870E-04, 3.07100100E-05,
-3.92475650E-08, 1.52968690E-11, -2.68207380E+03,
7.86176820E+00]),
NASA([1000.00, 6000.00],
[ 5.31371650E+00, 9.17377930E-03, -3.32203860E-06,
5.39474560E-10, -3.24523680E-14, -3.64504140E+03,
-1.67575580E+00])),
transport=gas_transport(geom='nonlinear',
diam=3.97,
well_depth=436.0,
rot_relax=2.0))
species(name=u'CHO3-',
atoms='H:1 C:1 E:1 O:3',
thermo=(NASA([150.00, 244.14],
[ 8.87177390E+00, -1.00012500E-01, 7.37935750E-04,
-2.23146170E-06, 2.62892210E-09, -9.11940140E+04,
-7.96409940E+00]),
NASA([244.14, 3500.50],
[ 8.58985530E-01, 2.24174300E-02, -1.90572650E-05,
7.92866500E-09, -1.30687420E-12, -9.07472700E+04,
2.02318330E+01])),
transport=gas_transport(geom='nonlinear',
diam=3.97,
well_depth=436.0,
rot_relax=2.0))
#-------------------------------------------------------------------------------
# Reaction data
#-------------------------------------------------------------------------------
@ -2174,200 +2033,10 @@ reaction('HO2 + C3H7 => OH + C2H5 + CH2O', [2.410000e+13, 0.0, 0.0])
reaction('CH3 + C3H7 <=> 2 C2H5', [1.927000e+13, -0.32, 0.0])
# Reaction 326
reaction('CH + O <=> HCO+ + E-', [2.510000e+11, 0.0, 1700.0])
reaction('CH + O <=> HCO+ + E-', [2.512000e+11, 0.0, 1701.24])
# Reaction 327
reaction('HCO+ + E- <=> CO + H', [7.400000e+18, -0.68, 0.0])
reaction('HCO+ + H2O <=> CO + H3O+', [1.000000e+16, -0.0897, 0.0])
# Reaction 328
reaction('HCO+ + H2O <=> H3O+ + CO', [1.510000e+15, 0.0, 0.0])
# Reaction 329
reaction('H3O+ + E- <=> H2O + H', [2.290000e+18, -0.5, 0.0])
# Reaction 330
reaction('H3O+ + E- <=> OH + H + H', [7.950000e+21, -1.37, 0.0])
# Reaction 331
reaction('H3O+ + E- <=> H2 + OH', [1.250000e+19, -0.5, 0.0])
# Reaction 332
reaction('H3O+ + E- <=> O + H2 + H', [6.000000e+17, -0.3, 0.0])
# Reaction 333
reaction('H3O+ + C <=> HCO+ + H2', [6.020000e+12, 0.0, 0.0])
# Reaction 334
reaction('HCO+ + CH2CO <=> C2H3O+ + CO', [1.260000e+15, -0.05, 0.0])
# Reaction 335
reaction('HCO+ + CH3 <=> C2H3O+ + H', [7.760000e+14, -0.01, 0.0])
# Reaction 336
reaction('C2H3O+ + E- <=> CH2CO + H', [2.290000e+18, -0.5, 0.0])
# Reaction 337
reaction('H3O+ + CH2CO <=> C2H3O+ + H2O', [1.200000e+15, 0.0, 0.0])
# Reaction 338
reaction('C2H3O+ + E- <=> CO + CH3', [2.400000e+17, -0.05, 0.0])
# Reaction 339
reaction('C2H3O+ + O <=> HCO+ + CH2O', [2.000000e+14, 0.0, 0.0])
# Reaction 340
reaction('HCO+ + CH3OH <=> CH5O+ + CO', [8.710000e+14, -0.06, 0.0])
# Reaction 341
reaction('H3O+ + CH3OH <=> CH5O+ + H2O', [1.510000e+15, 0.0, 0.0])
# Reaction 342
reaction('CH5O+ + E- <=> CH3OH + H', [2.400000e+17, -0.05, 0.0])
# Reaction 343
reaction('CH5O+ + CH2CO <=> C2H3O+ + CH3OH', [1.490000e+15, -0.08, -83.652])
# Reaction 344
reaction('O2- + H2 <=> H2O2 + E-', [6.020000e+14, 0.0, 0.0])
# Reaction 345
reaction('O2- + H <=> HO2 + E-', [7.230000e+14, 0.0, 0.0])
# Reaction 346
reaction('O2- + OH <=> OH- + O2', [6.020000e+13, 0.0, 0.0])
# Reaction 347
reaction('O2- + H <=> OH- + O', [1.080000e+15, 0.0, 0.0])
# Reaction 348
reaction('OH- + O <=> HO2 + E-', [1.200000e+14, 0.0, 0.0])
# Reaction 349
reaction('OH- + H <=> H2O + E-', [1.080000e+15, 0.0, 0.0])
# Reaction 350
reaction('OH- + C <=> HCO + E-', [3.000000e+14, 0.0, 0.0])
# Reaction 351
reaction('OH- + CH <=> CH2O + E-', [3.000000e+14, 0.0, 0.0])
# Reaction 352
reaction('OH- + CH3 <=> CH3OH + E-', [6.020000e+14, 0.0, 0.0])
# Reaction 353
reaction('CO3- + H <=> OH- + CO2', [1.020000e+14, 0.0, 0.0])
# Reaction 354
reaction('CO3- + O <=> O2- + CO2', [4.600000e+13, 0.0, 0.0])
# Reaction 355
reaction('CHO2- + H <=> CO2 + H2 + E-', [1.160000e+14, 0.0, 0.0])
# Reaction 356
reaction('OH- + HCO <=> CHO2- + H', [2.960000e+15, -0.14, -105.16])
# Reaction 357
reaction('O- + C <=> CO + E-', [3.010000e+14, 0.0, 0.0])
# Reaction 358
reaction('O- + H2 <=> OH- + H', [1.990000e+13, 0.0, 0.0])
# Reaction 359
reaction('O- + CH4 <=> OH- + CH3', [6.020000e+13, 0.0, 0.0])
# Reaction 360
reaction('O- + H2O <=> OH- + OH', [8.430000e+14, 0.0, 0.0])
# Reaction 361
reaction('O- + CH2O <=> OH- + HCO', [5.600000e+14, 0.0, 0.0])
# Reaction 362
reaction('O- + CH2O <=> CHO2- + H', [1.310000e+15, 0.0, 0.0])
# Reaction 363
reaction('O- + C2H6 <=> C2H5 + OH-', [6.130000e+15, -0.5, 0.0])
# Reaction 364
reaction('O- + H <=> OH + E-', [3.010000e+14, 0.0, 0.0])
# Reaction 365
reaction('O- + H2 <=> H2O + E-', [4.220000e+14, 0.0, 0.0])
# Reaction 366
reaction('O- + CH <=> HCO + E-', [3.010000e+14, 0.0, 0.0])
# Reaction 367
reaction('O- + CH2 <=> CH2O + E-', [3.010000e+14, 0.0, 0.0])
# Reaction 368
reaction('O- + CO <=> CO2 + E-', [3.910000e+14, 0.0, 0.0])
# Reaction 369
reaction('O- + O <=> O2 + E-', [8.430000e+13, 0.0, 0.0])
# Reaction 370
reaction('O- + C2H2 <=> CH2CO + E-', [7.230000e+14, 0.0, 0.0])
# Reaction 371
reaction('O- + H2O <=> H2O2 + E-', [3.610000e+11, 0.0, 0.0])
# Reaction 372
reaction('O2- + O <=> O- + O2', [1.990000e+14, 0.0, 0.0])
# Reaction 373
reaction('O2- + C2H3O+ <=> O2 + CH3CO', [2.090000e+18, -0.5, 0.0])
# Reaction 374
reaction('O2- + C2H3O+ <=> O2 + CH2CO + H', [1.000000e+18, 0.0, 0.0])
# Reaction 375
reaction('O2- + CH5O+ <=> O2 + CH3 + H2O', [1.000000e+18, 0.0, 0.0])
# Reaction 376
reaction('O- + C2H3O+ <=> O + CH3CO', [2.090000e+18, -0.5, 0.0])
# Reaction 377
reaction('O- + C2H3O+ <=> O + CH2CO + H', [1.000000e+18, 0.0, 0.0])
# Reaction 378
reaction('O- + C2H3O+ <=> O + CH2CHO', [1.000000e+18, 0.0, 0.0])
# Reaction 379
reaction('O- + CH5O+ <=> O + CH3 + H2O', [1.000000e+18, 0.0, 0.0])
# Reaction 380
reaction('CHO3- + C2H3O+ <=> CH3CO + CO2 + OH', [2.000000e+18, 0.0, 0.0])
# Reaction 381
reaction('CHO3- + CH5O+ <=> CH3OH + H2O + CO2', [2.000000e+18, 0.0, 0.0])
# Reaction 382
reaction('O2 + E- + O <=> O2- + O', [3.630000e+16, 0.0, 0.0])
# Reaction 383
reaction('O2 + E- + O2 <=> O2- + O2', [1.520000e+21, -1.0, 1193.0])
# Reaction 384
reaction('O2 + E- + H2O <=> O2- + H2O', [5.080000e+18, 0.0, 0.0])
# Reaction 385
reaction('O2 + E- + N2 <=> O2- + N2', [3.590000e+21, -2.0, 138.52])
# Reaction 386
three_body_reaction('E- + OH + M <=> OH- + M', [1.090000e+17, 0.0, 0.0],
efficiencies='CO2:1.5 CO:0.75 H2:1.0 H2O:6.5 CH4:3.0 N2:0.4 O2:0.4')
# Reaction 387
reaction('OH- + CO2 + O2 <=> CHO3- + O2', [2.760000e+20, 0.0, 0.0])
# Reaction 388
reaction('OH- + CO2 + H2O <=> CHO3- + H2O', [1.100000e+21, 0.0, 0.0])
# Reaction 389
reaction('E- + O + O2 <=> O- + O2', [3.630000e+16, 0.0, 0.0])
# Reaction 390
reaction('E- + O + O <=> O- + O', [3.020000e+17, 0.0, 0.0])
# Reaction 391
reaction('O- + CO2 + O2 <=> CO3- + O2', [1.120000e+20, 0.0, 0.0])
reaction('H3O+ + E- <=> H2O + H', [1.440000e+17, 0.0, 0.0])

72
constant/gri/grimech30.dat
View file

@ -14,8 +14,6 @@ C2H4 C2H5 C2H6 HCCO CH2CO HCCOH N NH
NH2 NH3 NNH NO NO2 N2O HNO CN
HCN H2CN HCNN HCNO HOCN HNCO NCO N2
AR C3H7 C3H8 CH2CHO CH3CHO HCO+ H3O+ E-
C2H3O+ CH5O+ O2- OH- CO3- CHO2- O- CH3CO
CHO3-
END
!THERMO
! Insert GRI-Mech thermodynamics here or use in default file
@ -448,71 +446,7 @@ OH+C3H7<=>C2H5+CH2OH 2.410E+13 .000 .00
HO2+C3H7<=>O2+C3H8 2.550E+10 0.255 -943.00
HO2+C3H7=>OH+C2H5+CH2O 2.410E+13 .000 .00
CH3+C3H7<=>2C2H5 1.927E+13 -0.320 .00
CH + O <=> HCO+ + E- 2.51E11 0.00 1.70E3
HCO+ + E- <=> CO + H 7.40E18 -0.68 0.00
HCO+ + H2O <=> H3O+ + CO 1.51E15 0.00 0.00
H3O+ + E- <=> H2O + H 2.29E18 -0.50 0.00
H3O+ + E- <=> OH + H + H 7.95E21 -1.37 0.00
H3O+ + E- <=> H2 + OH 1.25E19 -0.50 0.00
H3O+ + E- <=> O + H2 + H 6.00E17 -0.30 0.00
H3O+ + C <=> HCO+ + H2 6.02E12 0.00 0.00
HCO+ + CH2CO <=> C2H3O+ + CO 1.26E15 -0.05 0.00
HCO+ + CH3 <=> C2H3O+ + H 7.76E14 -0.01 0.00
C2H3O+ + E- <=> CH2CO + H 2.29E18 -0.50 0.00
H3O+ + CH2CO <=> C2H3O+ + H2O 1.20E15 0.00 0.00
C2H3O+ + E- <=> CO + CH3 2.40E17 -0.05 0.00
C2H3O+ + O <=> HCO+ + CH2O 2.00E14 0.00 0.00
HCO+ + CH3OH <=> CH5O+ + CO 8.71E14 -0.06 0.00
H3O+ + CH3OH <=> CH5O+ + H2O 1.51E15 0.00 0.00
CH5O+ + E- <=> CH3OH + H 2.40E17 -0.05 0.00
CH5O+ + CH2CO <=> C2H3O+ + CH3OH 1.49E15 -0.08 -83.652
O2- + H2 <=> H2O2 + E- 6.02E14 0.00 0.00
O2- + H <=> HO2 + E- 7.23E14 0.00 0.00
O2- + OH <=> OH- + O2 6.02E13 0.00 0.00
O2- + H <=> OH- + O 1.08E15 0.00 0.00
OH- + O <=> HO2 + E- 1.20E14 0.00 0.00
OH- + H <=> H2O + E- 1.08E15 0.00 0.00
OH- + C <=> HCO + E- 3.00E14 0.00 0.00
OH- + CH <=> CH2O + E- 3.00E14 0.00 0.00
OH- + CH3 <=> CH3OH + E- 6.02E14 0.00 0.00
CO3- + H <=> OH- + CO2 1.02E14 0.00 0.00
CO3- + O <=> O2- + CO2 4.60E13 0.00 0.00
CHO2- + H <=> CO2 + H2 + E- 1.16E14 0.00 0.00
OH- + HCO <=> CHO2- + H 2.96E15 -0.14 -105.16
O- + C <=> CO + E- 3.01E14 0.00 0.00
O- + H2 <=> OH- + H 1.99E13 0.00 0.00
O- + CH4 <=> OH- + CH3 6.02E13 0.00 0.00
O- + H2O <=> OH- + OH 8.43E14 0.00 0.00
O- + CH2O <=> OH- + HCO 5.60E14 0.00 0.00
O- + CH2O <=> CHO2- + H 1.31E15 0.00 0.00
O- + C2H6 <=> C2H5 + OH- 6.13E15 -0.50 0.00
O- + H <=> OH + E- 3.01E14 0.00 0.00
O- + H2 <=> H2O + E- 4.22E14 0.00 0.00
O- + CH <=> HCO + E- 3.01E14 0.00 0.00
O- + CH2 <=> CH2O + E- 3.01E14 0.00 0.00
O- + CO <=> CO2 + E- 3.91E14 0.00 0.00
O- + O <=> O2 + E- 8.43E13 0.00 0.00
O- + C2H2 <=> CH2CO + E- 7.23E14 0.00 0.00
O- + H2O <=> H2O2 + E- 3.61E11 0.00 0.00
O2- + O <=> O- + O2 1.99E14 0.00 0.00
O2- + C2H3O+ <=> O2 + CH3CO 2.09E18 -0.50 0.00
O2- + C2H3O+ <=> O2 + CH2CO + H 1.00E18 0.00 0.00
O2- + CH5O+ <=> O2 + CH3 + H2O 1.00E18 0.00 0.00
O- + C2H3O+ <=> O + CH3CO 2.09E18 -0.50 0.00
O- + C2H3O+ <=> O + CH2CO + H 1.00E18 0.00 0.00
O- + C2H3O+ <=> O + CH2CHO 1.00E18 0.00 0.00
O- + CH5O+ <=> O + CH3 + H2O 1.00E18 0.00 0.00
CHO3- + C2H3O+ <=> CH3CO + CO2 + OH 2.00E18 0.00 0.00
CHO3- + CH5O+ <=> CH3OH + H2O + CO2 2.00E18 0.00 0.00
O2 + E- + O <=> O2- + O 3.63E16 0.00 0.00
O2 + E- + O2 <=> O2- + O2 1.52E21 -1.00 1.193E3
O2 + E- + H2O <=> O2- + H2O 5.08E18 0.00 0.00
O2 + E- + N2 <=> O2- + N2 3.59E21 -2.00 138.52
E- + OH + M <=> OH- + M 1.09E17 0.00 0.00
H2/ 1.00/ H2O/ 6.50/ O2/ 0.40/ N2/ 0.40/ CO/ 0.75/ CO2/ 1.50/ CH4/ 3.00/
OH- + CO2 + O2 <=> CHO3- + O2 2.76E20 0.00 0.00
OH- + CO2 + H2O <=> CHO3- + H2O 1.10E21 0.00 0.00
E- + O + O2 <=> O- + O2 3.63E16 0.00 0.00
E- + O + O <=> O- + O 3.02E17 0.00 0.00
O- + CO2 + O2 <=> CO3- + O2 1.12E20 0.00 0.00
CH+O<=>HCO+ + E- 2.512E+11 0 1.70124E3
HCO+ +H2O<=>CO+H3O+ 1.000E+16 -0.0897 0
H3O+ +E-<=>H2O+H 1.440E+17 0 0
END

36
constant/gri/thermo30.dat
View file

@ -227,40 +227,4 @@ H3O+ SAND86O 1H 3E -1 G 298.150 6000.000 1000.000 1
3.79295270E+00-9.10854000E-04 1.16363549E-05-1.21364887E-08 4.26159663E-12 2
7.07512401E+04 1.47156856E+00 2.49647716E+00 5.72844920E-03-1.83953281E-06 3
2.73577439E-10-1.54093985E-14 7.09729113E+04 7.45850779E+00 4
C2H3O+ C 2H 3O 1E -1G 200.000 6000.000 1000.00 1
0.53137165E+01 0.91737793E-02-0.33220386E-05 0.53947456E-09-0.32452368E-13 2
0.76901865E+05-0.16757558E+01 0.40358705E+01 0.87729487E-03 0.30710010E-04 3
-0.39247565E-07 0.15296869E-10 0.77864832E+05 0.78617682E+01 4
CH5O+ C 1H 5O 1E -1G 0300.00 5000.00 1000.00 1
0.04029061E+02 0.09376593E-01-0.03050254E-04 0.04358793E-08-0.02224723E-12 2
0.68531037E+05 0.02378195E+02 0.02660115E+02 0.07341508E-01 0.07170050E-04 3
-0.08793194E-07 0.02390570E-10 0.69335467E+05 0.11232631E+02 4
O2- O 2E 1 G 298.15 6000.00 2008.71 1
0.42592867E+01 0.22468072E-03-0.51397955E-07 0.73545978E-11-0.38558652E-15 2
-0.72426252E+04 0.47599697E+00 0.31021718E+01 0.27980875E-02-0.22651126E-05 3
0.86916517E-09-0.12721884E-12-0.68074793E+04 0.67609020E+01 4
OH- L 3/93O 1H 1E 1 G 298.150 6000.00 1000. 1
2.83405701E+00 1.07058023E-03-2.62459398E-07 3.08376435E-11-1.31383862E-15 2
-1.80186974E+04 4.49464762E+00 3.43279956E+00 6.19656310E-04-1.89930992E-06 3
2.37365946E-09-8.55103755E-13-1.82613086E+04 1.06053670E+00 4
CO3- C 1O 3E 1 G 150.00 3500.00 339.08 1
0.94085556E+00 0.19045372E-01-0.17014037E-04 0.70874622E-08-0.11350500E-11 2
-0.75559146E+05 0.19220308E+02 0.49033350E+01-0.16993906E-01 0.10239114E-03 3
-0.16353731E-06 0.88205784E-10-0.75898841E+05 0.34119054E+01 4
CHO2- Formyloxy T01/07C 1.H 1.O 2.E 1.G 298.150 6000.000 1000. 1
4.64053354E+00 5.14243825E-03-1.93660556E-06 3.22416463E-10-1.97122674E-14 2
-5.87433109E+04 6.51021976E-01 3.48845650E+00-2.91890924E-04 2.01968637E-05 3
-2.37910014E-08 8.54664245E-12-5.79368089E+04 8.87310001E+00 4
O- RUS 89O 1E 1 G 298.150 6000.00 1000. 1
2.54474868E+00-4.66695419E-05 1.84912310E-08-3.18159131E-12 1.98962894E-16 2
1.14822713E+04 4.52131018E+00 2.90805921E+00-1.69804907E-03 2.98069956E-06 3
-2.43835127E-09 7.61229313E-13 1.14138341E+04 2.80339097E+00 4
CH3CO C 2H 3O 1 G 200.000 6000.00 1000.00 1
0.53137165E+01 0.91737793E-02-0.33220386E-05 0.53947456E-09-0.32452368E-13 2
-0.36450414E+04-0.16757558E+01 0.40358705E+01 0.87729487E-03 0.30710010E-04 3
-0.39247565E-07 0.15296869E-10-0.26820738E+04 0.78617682E+01 4
CHO3- H 1C 1O 3E 1G 150.00 3500.50 244.14 1
0.85898553E+00 0.22417430E-01-0.19057265E-04 0.79286650E-08-0.13068742E-11 2
-0.90747270E+05 0.20231833E+02 0.88717739E+01-0.10001250E+00 0.73793575E-03 3
-0.22314617E-05 0.26289221E-08-0.91194014E+05-0.79640994E+01 4
END

8
constant/gri/transport.dat
View file

@ -111,11 +111,3 @@ OH 1 80.000 2.750 0.000 0.000 0.000
H3O+ 2 572.400 2.605 1.844 0.000 4.000 ! APPROX to H2O
HCO+ 1 498.000 3.590 0.000 0.000 0.000 ! APPROX to HCO
E- 0 498.000 3.590 0.000 0.000 0.000 ! DUMMY
O2- 1 107.400 3.458 0.000 1.600 3.800 ! APPROX to O2
OH- 1 80.000 2.750 0.000 0.000 0.000 ! APPROX to OH
O- 1 80.000 2.750 0.000 0.000 0.000 ! APPROX to O
C2H3O+ 2 224.700 4.162 0.000 0.000 1.000 ! APPROX to C2H2OH
CH5O+ 2 417 3.69 1.7 0 2 ! APPROX to CH4O
CO3- 2 436.000 3.970 0.000 0.000 2.000 ! APPROX to o2cho
CHO2- 2 244.000 3.763 0.000 2.650 2.100 ! APPROX to CO2
CHO3- 2 436.000 3.970 0.000 0.000 2.000 ! APPROX to o2cho

12
system/controlDict
View file

@ -23,21 +23,21 @@ startTime 0;
stopAt endTime; // nextWrite; // writeNow; //
endTime 1.5;
endTime 0.1;
deltaT 1.0e-6;
writeControl clockTime; // adjustableRunTime;
writeControl timeStep; // adjustableRunTime; // clockTime; //
writeInterval 3600; // 0.05; // 0.000078; //
writeInterval 500; // 0.002; // 0.000078; //3600; //
purgeWrite 0;
secondaryWriteControl timeStep;
// secondaryWriteControl timeStep;
secondaryWriteInterval 10;
// secondaryWriteInterval 1;
secondaryPurgeWrite 10;
// secondaryPurgeWrite 10;
writeFormat ascii;

4
system/decomposeParDict
View file

@ -15,14 +15,14 @@ FoamFile
}
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
numberOfSubdomains 24;
numberOfSubdomains 6;
// method scotch;
method simple;
simpleCoeffs
{
n ( 3 8 1 );
n ( 1 6 1 );
delta 0.001;
}