Compare commits
9 commits
master
...
kaust-ch4-
| Author | SHA1 | Date | |
|---|---|---|---|
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703f9b629b | ||
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368dd18129 | ||
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651a9ab833 | ||
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58bce5e442 | ||
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6936afc1f9 | ||
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584e10c699 | ||
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3c405187e3 | ||
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2ec6037736 | ||
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981eaf2dfd |
21 changed files with 2927 additions and 481 deletions
|
|
@ -11,7 +11,7 @@ FoamFile
|
|||
format ascii;
|
||||
class volScalarField;
|
||||
location "0";
|
||||
object C3H8;
|
||||
object CH4;
|
||||
}
|
||||
|
||||
dimensions [ 0 0 0 0 0 0 0 ];
|
||||
|
|
@ -23,13 +23,31 @@ boundaryField
|
|||
nzLow
|
||||
{
|
||||
type fixedValue;
|
||||
value uniform 0.5;
|
||||
value uniform 0.14046;
|
||||
}
|
||||
nzUpp
|
||||
{
|
||||
type fixedValue;
|
||||
value uniform 0;
|
||||
}
|
||||
coLow
|
||||
{
|
||||
type fixedValue;
|
||||
value uniform 0;
|
||||
}
|
||||
coUpp
|
||||
{
|
||||
type fixedValue;
|
||||
value uniform 0;
|
||||
}
|
||||
waLow
|
||||
{
|
||||
type zeroGradient;
|
||||
}
|
||||
waUpp
|
||||
{
|
||||
type zeroGradient;
|
||||
}
|
||||
outlet
|
||||
{
|
||||
type inletOutlet;
|
||||
|
|
@ -48,22 +66,6 @@ boundaryField
|
|||
{
|
||||
type empty;
|
||||
}
|
||||
walls
|
||||
{
|
||||
type zeroGradient;
|
||||
}
|
||||
coLow
|
||||
{
|
||||
type inletOutlet;
|
||||
inletValue uniform 0;
|
||||
value uniform 0;
|
||||
}
|
||||
coUpp
|
||||
{
|
||||
type inletOutlet;
|
||||
inletValue uniform 0;
|
||||
value uniform 0;
|
||||
}
|
||||
}
|
||||
|
||||
|
||||
38
0.org/N2
38
0.org/N2
|
|
@ -23,12 +23,30 @@ boundaryField
|
|||
nzLow
|
||||
{
|
||||
type fixedValue;
|
||||
value uniform 0.5;
|
||||
value uniform 0.85954;
|
||||
}
|
||||
nzUpp
|
||||
{
|
||||
type fixedValue;
|
||||
value uniform 0.77;
|
||||
value uniform 0.440011;
|
||||
}
|
||||
coLow
|
||||
{
|
||||
type fixedValue;
|
||||
value uniform 1;
|
||||
}
|
||||
coUpp
|
||||
{
|
||||
type fixedValue;
|
||||
value uniform 1;
|
||||
}
|
||||
waLow
|
||||
{
|
||||
type zeroGradient;
|
||||
}
|
||||
waUpp
|
||||
{
|
||||
type zeroGradient;
|
||||
}
|
||||
outlet
|
||||
{
|
||||
|
|
@ -48,22 +66,6 @@ boundaryField
|
|||
{
|
||||
type empty;
|
||||
}
|
||||
walls
|
||||
{
|
||||
type zeroGradient;
|
||||
}
|
||||
coLow
|
||||
{
|
||||
type inletOutlet;
|
||||
inletValue uniform 1;
|
||||
value uniform 1;
|
||||
}
|
||||
coUpp
|
||||
{
|
||||
type inletOutlet;
|
||||
inletValue uniform 1;
|
||||
value uniform 1;
|
||||
}
|
||||
}
|
||||
|
||||
|
||||
|
|
|
|||
36
0.org/O2
36
0.org/O2
|
|
@ -28,7 +28,25 @@ boundaryField
|
|||
nzUpp
|
||||
{
|
||||
type fixedValue;
|
||||
value uniform 0.23;
|
||||
value uniform 0.559989;
|
||||
}
|
||||
coLow
|
||||
{
|
||||
type fixedValue;
|
||||
value uniform 0;
|
||||
}
|
||||
coUpp
|
||||
{
|
||||
type fixedValue;
|
||||
value uniform 0;
|
||||
}
|
||||
waLow
|
||||
{
|
||||
type zeroGradient;
|
||||
}
|
||||
waUpp
|
||||
{
|
||||
type zeroGradient;
|
||||
}
|
||||
outlet
|
||||
{
|
||||
|
|
@ -48,22 +66,6 @@ boundaryField
|
|||
{
|
||||
type empty;
|
||||
}
|
||||
walls
|
||||
{
|
||||
type zeroGradient;
|
||||
}
|
||||
coLow
|
||||
{
|
||||
type inletOutlet;
|
||||
inletValue uniform 0;
|
||||
value uniform 0;
|
||||
}
|
||||
coUpp
|
||||
{
|
||||
type inletOutlet;
|
||||
inletValue uniform 0;
|
||||
value uniform 0;
|
||||
}
|
||||
}
|
||||
|
||||
|
||||
|
|
|
|||
36
0.org/T
36
0.org/T
|
|
@ -16,7 +16,7 @@ FoamFile
|
|||
|
||||
dimensions [ 0 0 0 1 0 0 0 ];
|
||||
|
||||
internalField uniform 1200;
|
||||
internalField uniform 300;
|
||||
|
||||
boundaryField
|
||||
{
|
||||
|
|
@ -30,6 +30,24 @@ boundaryField
|
|||
type fixedValue;
|
||||
value uniform 300;
|
||||
}
|
||||
coLow
|
||||
{
|
||||
type fixedValue;
|
||||
value uniform 300;
|
||||
}
|
||||
coUpp
|
||||
{
|
||||
type fixedValue;
|
||||
value uniform 300;
|
||||
}
|
||||
waLow
|
||||
{
|
||||
type zeroGradient;
|
||||
}
|
||||
waUpp
|
||||
{
|
||||
type zeroGradient;
|
||||
}
|
||||
outlet
|
||||
{
|
||||
type inletOutlet;
|
||||
|
|
@ -48,22 +66,6 @@ boundaryField
|
|||
{
|
||||
type empty;
|
||||
}
|
||||
walls
|
||||
{
|
||||
type zeroGradient;
|
||||
}
|
||||
coLow
|
||||
{
|
||||
type inletOutlet;
|
||||
inletValue uniform 300;
|
||||
value uniform 300;
|
||||
}
|
||||
coUpp
|
||||
{
|
||||
type inletOutlet;
|
||||
inletValue uniform 300;
|
||||
value uniform 300;
|
||||
}
|
||||
}
|
||||
|
||||
|
||||
|
|
|
|||
36
0.org/U
36
0.org/U
|
|
@ -23,12 +23,30 @@ boundaryField
|
|||
nzLow
|
||||
{
|
||||
type fixedValue;
|
||||
value uniform ( 0.0 0.5 0 );
|
||||
value uniform ( 0.0 0.2 0 );
|
||||
}
|
||||
nzUpp
|
||||
{
|
||||
type fixedValue;
|
||||
value uniform ( 0 -0.5 0 );
|
||||
value uniform ( 0 -0.2 0 );
|
||||
}
|
||||
coLow
|
||||
{
|
||||
type fixedValue;
|
||||
value uniform ( 0.0 0.2 0 );
|
||||
}
|
||||
coUpp
|
||||
{
|
||||
type fixedValue;
|
||||
value uniform ( 0 -0.2 0 );
|
||||
}
|
||||
waLow
|
||||
{
|
||||
type slip;
|
||||
}
|
||||
waUpp
|
||||
{
|
||||
type slip;
|
||||
}
|
||||
outlet
|
||||
{
|
||||
|
|
@ -47,20 +65,6 @@ boundaryField
|
|||
{
|
||||
type empty;
|
||||
}
|
||||
walls
|
||||
{
|
||||
type slip;
|
||||
}
|
||||
coLow
|
||||
{
|
||||
type pressureInletOutletVelocity;
|
||||
value uniform ( 0 0 0 );
|
||||
}
|
||||
coUpp
|
||||
{
|
||||
type pressureInletOutletVelocity;
|
||||
value uniform ( 0 0 0 );
|
||||
}
|
||||
}
|
||||
|
||||
|
||||
|
|
|
|||
|
|
@ -30,6 +30,24 @@ boundaryField
|
|||
type fixedValue;
|
||||
value uniform 0;
|
||||
}
|
||||
coLow
|
||||
{
|
||||
type fixedValue;
|
||||
value uniform 0;
|
||||
}
|
||||
coUpp
|
||||
{
|
||||
type fixedValue;
|
||||
value uniform 0;
|
||||
}
|
||||
waLow
|
||||
{
|
||||
type zeroGradient;
|
||||
}
|
||||
waUpp
|
||||
{
|
||||
type zeroGradient;
|
||||
}
|
||||
outlet
|
||||
{
|
||||
type inletOutlet;
|
||||
|
|
@ -48,22 +66,6 @@ boundaryField
|
|||
{
|
||||
type empty;
|
||||
}
|
||||
walls
|
||||
{
|
||||
type zeroGradient;
|
||||
}
|
||||
coLow
|
||||
{
|
||||
type inletOutlet;
|
||||
inletValue uniform 0;
|
||||
value uniform 0;
|
||||
}
|
||||
coUpp
|
||||
{
|
||||
type inletOutlet;
|
||||
inletValue uniform 0;
|
||||
value uniform 0;
|
||||
}
|
||||
}
|
||||
|
||||
|
||||
|
|
|
|||
30
0.org/alphat
30
0.org/alphat
|
|
@ -30,6 +30,24 @@ boundaryField
|
|||
type fixedValue;
|
||||
value uniform 0;
|
||||
}
|
||||
coLow
|
||||
{
|
||||
type fixedValue;
|
||||
value uniform 0;
|
||||
}
|
||||
coUpp
|
||||
{
|
||||
type fixedValue;
|
||||
value uniform 0;
|
||||
}
|
||||
waLow
|
||||
{
|
||||
type zeroGradient;
|
||||
}
|
||||
waUpp
|
||||
{
|
||||
type zeroGradient;
|
||||
}
|
||||
outlet
|
||||
{
|
||||
type zeroGradient;
|
||||
|
|
@ -46,18 +64,6 @@ boundaryField
|
|||
{
|
||||
type empty;
|
||||
}
|
||||
walls
|
||||
{
|
||||
type zeroGradient;
|
||||
}
|
||||
coLow
|
||||
{
|
||||
type zeroGradient;
|
||||
}
|
||||
coUpp
|
||||
{
|
||||
type zeroGradient;
|
||||
}
|
||||
}
|
||||
|
||||
|
||||
|
|
|
|||
38
0.org/p
38
0.org/p
|
|
@ -28,6 +28,22 @@ boundaryField
|
|||
{
|
||||
type zeroGradient;
|
||||
}
|
||||
coLow
|
||||
{
|
||||
type zeroGradient;
|
||||
}
|
||||
coUpp
|
||||
{
|
||||
type zeroGradient;
|
||||
}
|
||||
waLow
|
||||
{
|
||||
type zeroGradient;
|
||||
}
|
||||
waUpp
|
||||
{
|
||||
type zeroGradient;
|
||||
}
|
||||
outlet
|
||||
{
|
||||
type totalPressure;
|
||||
|
|
@ -49,28 +65,6 @@ boundaryField
|
|||
{
|
||||
type empty;
|
||||
}
|
||||
walls
|
||||
{
|
||||
type zeroGradient;
|
||||
}
|
||||
coLow
|
||||
{
|
||||
type totalPressure;
|
||||
rho none;
|
||||
psi none;
|
||||
gamma 1;
|
||||
p0 uniform 101325;
|
||||
value uniform 101325;
|
||||
}
|
||||
coUpp
|
||||
{
|
||||
type totalPressure;
|
||||
rho none;
|
||||
psi none;
|
||||
gamma 1;
|
||||
p0 uniform 101325;
|
||||
value uniform 101325;
|
||||
}
|
||||
}
|
||||
|
||||
|
||||
|
|
|
|||
File diff suppressed because it is too large
Load diff
20
constant/methane-1step/reactions
Normal file
20
constant/methane-1step/reactions
Normal file
|
|
@ -0,0 +1,20 @@
|
|||
species
|
||||
(
|
||||
O2
|
||||
H2O
|
||||
CH4
|
||||
CO2
|
||||
N2
|
||||
);
|
||||
|
||||
reactions
|
||||
{
|
||||
methaneReaction
|
||||
{
|
||||
type irreversibleArrheniusReaction;
|
||||
reaction "CH4 + 2O2 = CO2 + 2H2O";
|
||||
A 5.2e16;
|
||||
beta 0;
|
||||
Ta 14906;
|
||||
}
|
||||
}
|
||||
129
constant/methane-1step/thermo.compressibleGas
Normal file
129
constant/methane-1step/thermo.compressibleGas
Normal file
|
|
@ -0,0 +1,129 @@
|
|||
/*--------------------------------*- C++ -*----------------------------------*\
|
||||
| ========= | |
|
||||
| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox |
|
||||
| \\ / O peration | Version: 2.4.0 |
|
||||
| \\ / A nd | Web: www.OpenFOAM.org |
|
||||
| \\/ M anipulation | |
|
||||
\*---------------------------------------------------------------------------*/
|
||||
FoamFile
|
||||
{
|
||||
version 2.0;
|
||||
format ascii;
|
||||
class dictionary;
|
||||
location "constant";
|
||||
object thermo.compressibleGas;
|
||||
}
|
||||
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
|
||||
|
||||
O2
|
||||
{
|
||||
specie
|
||||
{
|
||||
nMoles 1;
|
||||
molWeight 31.9988;
|
||||
}
|
||||
thermodynamics
|
||||
{
|
||||
Tlow 200;
|
||||
Thigh 5000;
|
||||
Tcommon 1000;
|
||||
highCpCoeffs ( 3.69758 0.00061352 -1.25884e-07 1.77528e-11 -1.13644e-15 -1233.93 3.18917 );
|
||||
lowCpCoeffs ( 3.21294 0.00112749 -5.75615e-07 1.31388e-09 -8.76855e-13 -1005.25 6.03474 );
|
||||
}
|
||||
transport
|
||||
{
|
||||
As 1.67212e-06;
|
||||
Ts 170.672;
|
||||
}
|
||||
}
|
||||
|
||||
H2O
|
||||
{
|
||||
specie
|
||||
{
|
||||
nMoles 1;
|
||||
molWeight 18.0153;
|
||||
}
|
||||
thermodynamics
|
||||
{
|
||||
Tlow 200;
|
||||
Thigh 5000;
|
||||
Tcommon 1000;
|
||||
highCpCoeffs ( 2.67215 0.00305629 -8.73026e-07 1.201e-10 -6.39162e-15 -29899.2 6.86282 );
|
||||
lowCpCoeffs ( 3.38684 0.00347498 -6.3547e-06 6.96858e-09 -2.50659e-12 -30208.1 2.59023 );
|
||||
}
|
||||
transport
|
||||
{
|
||||
As 1.67212e-06;
|
||||
Ts 170.672;
|
||||
}
|
||||
}
|
||||
|
||||
CH4
|
||||
{
|
||||
specie
|
||||
{
|
||||
nMoles 1;
|
||||
molWeight 16.0428;
|
||||
}
|
||||
thermodynamics
|
||||
{
|
||||
Tlow 200;
|
||||
Thigh 6000;
|
||||
Tcommon 1000;
|
||||
highCpCoeffs ( 1.63543 0.0100844 -3.36924e-06 5.34973e-10 -3.15528e-14 -10005.6 9.9937 );
|
||||
lowCpCoeffs ( 5.14988 -0.013671 4.91801e-05 -4.84744e-08 1.66694e-11 -10246.6 -4.64132 );
|
||||
}
|
||||
transport
|
||||
{
|
||||
As 1.67212e-06;
|
||||
Ts 170.672;
|
||||
}
|
||||
}
|
||||
|
||||
CO2
|
||||
{
|
||||
specie
|
||||
{
|
||||
nMoles 1;
|
||||
molWeight 44.01;
|
||||
}
|
||||
thermodynamics
|
||||
{
|
||||
Tlow 200;
|
||||
Thigh 5000;
|
||||
Tcommon 1000;
|
||||
highCpCoeffs ( 4.45362 0.00314017 -1.27841e-06 2.394e-10 -1.66903e-14 -48967 -0.955396 );
|
||||
lowCpCoeffs ( 2.27572 0.00992207 -1.04091e-05 6.86669e-09 -2.11728e-12 -48373.1 10.1885 );
|
||||
}
|
||||
transport
|
||||
{
|
||||
As 1.67212e-06;
|
||||
Ts 170.672;
|
||||
}
|
||||
}
|
||||
|
||||
N2
|
||||
{
|
||||
specie
|
||||
{
|
||||
nMoles 1;
|
||||
molWeight 28.0134;
|
||||
}
|
||||
thermodynamics
|
||||
{
|
||||
Tlow 200;
|
||||
Thigh 5000;
|
||||
Tcommon 1000;
|
||||
highCpCoeffs ( 2.92664 0.00148798 -5.68476e-07 1.0097e-10 -6.75335e-15 -922.798 5.98053 );
|
||||
lowCpCoeffs ( 3.29868 0.00140824 -3.96322e-06 5.64152e-09 -2.44486e-12 -1020.9 3.95037 );
|
||||
}
|
||||
transport
|
||||
{
|
||||
As 1.67212e-06;
|
||||
Ts 170.672;
|
||||
}
|
||||
}
|
||||
|
||||
|
||||
// ************************************************************************* //
|
||||
|
|
@ -18,33 +18,39 @@ convertToMeters 1e-3; // 1 m / 1000 mm
|
|||
|
||||
vertices
|
||||
(
|
||||
( 0.0000000000000e+00 -7.5000000000000e+00 -0.0000000000000e+00 ) // 0
|
||||
( 7.4997144229813e+00 -7.5000000000000e+00 -6.5449016237805e-02 ) // 1
|
||||
( 7.4997144229813e+00 7.5000000000000e+00 -6.5449016237805e-02 ) // 2
|
||||
( 0.0000000000000e+00 7.5000000000000e+00 -0.0000000000000e+00 ) // 3
|
||||
( 7.4997144229813e+00 -7.5000000000000e+00 6.5449016237805e-02 ) // 4
|
||||
( 7.4997144229813e+00 7.5000000000000e+00 6.5449016237805e-02 ) // 5
|
||||
( 7.4997144229813e+00 -7.5000000000000e+00 -6.5449016237805e-02 ) // 6
|
||||
( 3.9998476922567e+01 -7.5000000000000e+00 -3.4906141993496e-01 ) // 7
|
||||
( 3.9998476922567e+01 7.5000000000000e+00 -3.4906141993496e-01 ) // 8
|
||||
( 7.4997144229813e+00 7.5000000000000e+00 -6.5449016237805e-02 ) // 9
|
||||
( 7.4997144229813e+00 -7.5000000000000e+00 6.5449016237805e-02 ) // 10
|
||||
( 3.9998476922567e+01 -7.5000000000000e+00 3.4906141993496e-01 ) // 11
|
||||
( 3.9998476922567e+01 7.5000000000000e+00 3.4906141993496e-01 ) // 12
|
||||
( 7.4997144229813e+00 7.5000000000000e+00 6.5449016237805e-02 ) // 13
|
||||
( 0.0000000000000e+00 -5.0000000000000e+00 -0.0000000000000e+00 ) // 0
|
||||
( 4.9998096153209e+00 -5.0000000000000e+00 -4.3632677491870e-02 ) // 1
|
||||
( 4.9998096153209e+00 5.0000000000000e+00 -4.3632677491870e-02 ) // 2
|
||||
( 0.0000000000000e+00 5.0000000000000e+00 -0.0000000000000e+00 ) // 3
|
||||
( 4.9998096153209e+00 -5.0000000000000e+00 4.3632677491870e-02 ) // 4
|
||||
( 4.9998096153209e+00 5.0000000000000e+00 4.3632677491870e-02 ) // 5
|
||||
( 4.9998096153209e+00 -5.0000000000000e+00 -4.3632677491870e-02 ) // 6
|
||||
( 9.9996192306417e+00 -5.0000000000000e+00 -8.7265354983739e-02 ) // 7
|
||||
( 9.9996192306417e+00 5.0000000000000e+00 -8.7265354983739e-02 ) // 8
|
||||
( 4.9998096153209e+00 5.0000000000000e+00 -4.3632677491870e-02 ) // 9
|
||||
( 4.9998096153209e+00 -5.0000000000000e+00 4.3632677491870e-02 ) // 10
|
||||
( 9.9996192306417e+00 -5.0000000000000e+00 8.7265354983739e-02 ) // 11
|
||||
( 9.9996192306417e+00 5.0000000000000e+00 8.7265354983739e-02 ) // 12
|
||||
( 4.9998096153209e+00 5.0000000000000e+00 4.3632677491870e-02 ) // 13
|
||||
( 9.9996192306417e+00 -5.0000000000000e+00 -8.7265354983739e-02 ) // 14
|
||||
( 3.9998476922567e+01 -5.0000000000000e+00 -3.4906141993496e-01 ) // 15
|
||||
( 3.9998476922567e+01 5.0000000000000e+00 -3.4906141993496e-01 ) // 16
|
||||
( 9.9996192306417e+00 5.0000000000000e+00 -8.7265354983739e-02 ) // 17
|
||||
( 9.9996192306417e+00 -5.0000000000000e+00 8.7265354983739e-02 ) // 18
|
||||
( 3.9998476922567e+01 -5.0000000000000e+00 3.4906141993496e-01 ) // 19
|
||||
( 3.9998476922567e+01 5.0000000000000e+00 3.4906141993496e-01 ) // 20
|
||||
( 9.9996192306417e+00 5.0000000000000e+00 8.7265354983739e-02 ) // 21
|
||||
)
|
||||
;
|
||||
|
||||
blocks
|
||||
(
|
||||
hex ( 0 1 2 3 0 4 5 3 ) ( 75 150 1 ) simpleGrading ( 1 1 1 ) // inner
|
||||
hex ( 6 7 8 9 10 11 12 13 ) ( 325 150 1 ) simpleGrading ( 1 1 1 ) // outer
|
||||
hex ( 0 1 2 3 0 4 5 3 ) ( 50 100 1 ) simpleGrading ( 1 1 1 ) // inner
|
||||
hex ( 6 7 8 9 10 11 12 13 ) ( 50 100 1 ) simpleGrading ( 1 1 1 ) // coflow
|
||||
hex ( 14 15 16 17 18 19 20 21 ) ( 300 100 1 ) simpleGrading ( 1 1 1 ) // outer
|
||||
)
|
||||
;
|
||||
|
||||
|
||||
|
||||
|
||||
edges
|
||||
(
|
||||
);
|
||||
|
|
@ -72,7 +78,7 @@ boundary
|
|||
type patch;
|
||||
faces
|
||||
(
|
||||
( 6 7 11 10) // outer down
|
||||
( 6 7 11 10) // coflow down
|
||||
);
|
||||
}
|
||||
coUpp
|
||||
|
|
@ -80,7 +86,23 @@ boundary
|
|||
type patch;
|
||||
faces
|
||||
(
|
||||
( 8 9 13 12) // outer up
|
||||
( 8 9 13 12) // coflow up
|
||||
);
|
||||
}
|
||||
waLow
|
||||
{
|
||||
type patch;
|
||||
faces
|
||||
(
|
||||
(14 15 19 18) // outer down
|
||||
);
|
||||
}
|
||||
waUpp
|
||||
{
|
||||
type patch;
|
||||
faces
|
||||
(
|
||||
(16 17 21 20) // outer up
|
||||
);
|
||||
}
|
||||
outlet
|
||||
|
|
@ -88,7 +110,7 @@ boundary
|
|||
type patch;
|
||||
faces
|
||||
(
|
||||
( 7 8 12 11) // outer right
|
||||
(15 16 20 19) // outer right
|
||||
);
|
||||
}
|
||||
front
|
||||
|
|
@ -97,7 +119,8 @@ boundary
|
|||
faces
|
||||
(
|
||||
(0 4 5 3) // inner front
|
||||
(10 11 12 13) // outer front
|
||||
(10 11 12 13) // coflow front
|
||||
(18 19 20 21) // outer front
|
||||
);
|
||||
}
|
||||
back
|
||||
|
|
@ -106,7 +129,8 @@ boundary
|
|||
faces
|
||||
(
|
||||
(0 3 2 1) // inner back
|
||||
(6 9 8 7) // outer back
|
||||
(6 9 8 7) // coflow back
|
||||
(14 17 16 15) // outer back
|
||||
);
|
||||
}
|
||||
axis
|
||||
|
|
@ -122,7 +146,7 @@ boundary
|
|||
type empty;
|
||||
faces
|
||||
(
|
||||
(1 2 5 4) // inner right
|
||||
(1 2 5 4) // inner right
|
||||
);
|
||||
}
|
||||
dummy2
|
||||
|
|
@ -130,7 +154,23 @@ boundary
|
|||
type empty;
|
||||
faces
|
||||
(
|
||||
( 9 6 10 13) // outer left
|
||||
( 9 6 10 13) // coflow left
|
||||
);
|
||||
}
|
||||
dummy3
|
||||
{
|
||||
type empty;
|
||||
faces
|
||||
(
|
||||
( 7 8 12 11) // coflow right
|
||||
);
|
||||
}
|
||||
dummy4
|
||||
{
|
||||
type empty;
|
||||
faces
|
||||
(
|
||||
(17 14 18 21) // outer left
|
||||
);
|
||||
}
|
||||
);
|
||||
|
|
@ -138,6 +178,7 @@ boundary
|
|||
mergePatchPairs
|
||||
(
|
||||
(dummy1 dummy2)
|
||||
(dummy3 dummy4)
|
||||
);
|
||||
|
||||
// ************************************************************************* //
|
||||
|
|
|
|||
|
|
@ -935,9 +935,9 @@ species(name=u'C2H3O+',
|
|||
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))
|
||||
diam=3.97,
|
||||
well_depth=436.0,
|
||||
rot_relax=2.0))
|
||||
|
||||
species(name=u'CH5O+',
|
||||
atoms='H:5 C:1 E:-1 O:1',
|
||||
|
|
@ -2174,85 +2174,86 @@ 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, 1701.243])
|
||||
|
||||
# Reaction 327
|
||||
reaction('HCO+ + E- <=> CO + H', [7.400000e+18, -0.68, 0.0])
|
||||
|
||||
# Reaction 328
|
||||
reaction('HCO+ + H2O <=> H3O+ + CO', [1.510000e+15, 0.0, 0.0])
|
||||
reaction('HCO+ + H2O <=> H3O+ + CO', [1.506000e+15, 0.0, 0.0])
|
||||
# HCO+ + C2H5OH <=> H3O+ + CO + C2H4 6.000E14 0.00 0.00
|
||||
|
||||
# Reaction 329
|
||||
reaction('H3O+ + E- <=> H2O + H', [2.290000e+18, -0.5, 0.0])
|
||||
reaction('H3O+ + E- <=> H2O + H', [2.291000e+18, -0.5, 0.0])
|
||||
|
||||
# Reaction 330
|
||||
reaction('H3O+ + E- <=> OH + H + H', [7.950000e+21, -1.37, 0.0])
|
||||
reaction('H3O+ + E- <=> OH + H + H', [7.949000e+21, -1.37, 0.0])
|
||||
|
||||
# Reaction 331
|
||||
reaction('H3O+ + E- <=> H2 + OH', [1.250000e+19, -0.5, 0.0])
|
||||
reaction('H3O+ + E- <=> H2 + OH', [1.253000e+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('H3O+ + C <=> HCO+ + H2', [6.022000e+12, 0.0, 0.0])
|
||||
|
||||
# Reaction 334
|
||||
reaction('HCO+ + CH2CO <=> C2H3O+ + CO', [1.260000e+15, -0.05, 0.0])
|
||||
reaction('HCO+ + CH2CO <=> C2H3O+ + CO', [1.259000e+15, -0.048, 0.0])
|
||||
|
||||
# Reaction 335
|
||||
reaction('HCO+ + CH3 <=> C2H3O+ + H', [7.760000e+14, -0.01, 0.0])
|
||||
reaction('HCO+ + CH3 <=> C2H3O+ + H', [7.763000e+14, -0.006, 0.0])
|
||||
|
||||
# Reaction 336
|
||||
reaction('C2H3O+ + E- <=> CH2CO + H', [2.290000e+18, -0.5, 0.0])
|
||||
reaction('C2H3O+ + E- <=> CH2CO + H', [2.291000e+18, -0.5, 0.0])
|
||||
|
||||
# Reaction 337
|
||||
reaction('H3O+ + CH2CO <=> C2H3O+ + H2O', [1.200000e+15, 0.0, 0.0])
|
||||
reaction('H3O+ + CH2CO <=> C2H3O+ + H2O', [1.204000e+15, 0.0, 0.0])
|
||||
|
||||
# Reaction 338
|
||||
reaction('C2H3O+ + E- <=> CO + CH3', [2.400000e+17, -0.05, 0.0])
|
||||
reaction('C2H3O+ + E- <=> CO + CH3', [2.403000e+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('HCO+ + CH3OH <=> CH5O+ + CO', [8.710000e+14, -0.056, 0.0])
|
||||
|
||||
# Reaction 341
|
||||
reaction('H3O+ + CH3OH <=> CH5O+ + H2O', [1.510000e+15, 0.0, 0.0])
|
||||
reaction('H3O+ + CH3OH <=> CH5O+ + H2O', [1.506000e+15, 0.0, 0.0])
|
||||
|
||||
# Reaction 342
|
||||
reaction('CH5O+ + E- <=> CH3OH + H', [2.400000e+17, -0.05, 0.0])
|
||||
reaction('CH5O+ + E- <=> CH3OH + H', [2.403000e+17, -0.05, 0.0])
|
||||
|
||||
# Reaction 343
|
||||
reaction('CH5O+ + CH2CO <=> C2H3O+ + CH3OH', [1.490000e+15, -0.08, -83.652])
|
||||
reaction('CH5O+ + CH2CO <=> C2H3O+ + CH3OH', [1.486000e+15, -0.077, -82.935])
|
||||
|
||||
# Reaction 344
|
||||
reaction('O2- + H2 <=> H2O2 + E-', [6.020000e+14, 0.0, 0.0])
|
||||
reaction('O2- + H2 <=> H2O2 + E-', [6.022000e+14, 0.0, 0.0])
|
||||
|
||||
# Reaction 345
|
||||
reaction('O2- + H <=> HO2 + E-', [7.230000e+14, 0.0, 0.0])
|
||||
reaction('O2- + H <=> HO2 + E-', [7.226000e+14, 0.0, 0.0])
|
||||
|
||||
# Reaction 346
|
||||
reaction('O2- + OH <=> OH- + O2', [6.020000e+13, 0.0, 0.0])
|
||||
reaction('O2- + OH <=> OH- + O2', [6.022000e+13, 0.0, 0.0])
|
||||
|
||||
# Reaction 347
|
||||
reaction('O2- + H <=> OH- + O', [1.080000e+15, 0.0, 0.0])
|
||||
reaction('O2- + H <=> OH- + O', [1.084000e+15, 0.0, 0.0])
|
||||
|
||||
# Reaction 348
|
||||
reaction('OH- + O <=> HO2 + E-', [1.200000e+14, 0.0, 0.0])
|
||||
reaction('OH- + O <=> HO2 + E-', [1.204000e+14, 0.0, 0.0])
|
||||
|
||||
# Reaction 349
|
||||
reaction('OH- + H <=> H2O + E-', [1.080000e+15, 0.0, 0.0])
|
||||
reaction('OH- + H <=> H2O + E-', [1.084000e+15, 0.0, 0.0])
|
||||
|
||||
# Reaction 350
|
||||
reaction('OH- + C <=> HCO + E-', [3.000000e+14, 0.0, 0.0])
|
||||
reaction('OH- + C <=> HCO + E-', [3.001000e+14, 0.0, 0.0])
|
||||
|
||||
# Reaction 351
|
||||
reaction('OH- + CH <=> CH2O + E-', [3.000000e+14, 0.0, 0.0])
|
||||
reaction('OH- + CH <=> CH2O + E-', [3.001000e+14, 0.0, 0.0])
|
||||
|
||||
# Reaction 352
|
||||
reaction('OH- + CH3 <=> CH3OH + E-', [6.020000e+14, 0.0, 0.0])
|
||||
reaction('OH- + CH3 <=> CH3OH + E-', [6.022000e+14, 0.0, 0.0])
|
||||
|
||||
# Reaction 353
|
||||
reaction('CO3- + H <=> OH- + CO2', [1.020000e+14, 0.0, 0.0])
|
||||
|
|
@ -2261,58 +2262,58 @@ reaction('CO3- + H <=> OH- + CO2', [1.020000e+14, 0.0, 0.0])
|
|||
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('CHO2- + H <=> CO2 + H2 + E-', [1.159000e+14, 0.0, 0.0])
|
||||
|
||||
# Reaction 356
|
||||
reaction('OH- + HCO <=> CHO2- + H', [2.960000e+15, -0.14, -105.16])
|
||||
reaction('OH- + HCO <=> CHO2- + H', [2.959000e+15, -0.14, -105.402])
|
||||
|
||||
# Reaction 357
|
||||
reaction('O- + C <=> CO + E-', [3.010000e+14, 0.0, 0.0])
|
||||
reaction('O- + C <=> CO + E-', [3.011000e+14, 0.0, 0.0])
|
||||
|
||||
# Reaction 358
|
||||
reaction('O- + H2 <=> OH- + H', [1.990000e+13, 0.0, 0.0])
|
||||
reaction('O- + H2 <=> OH- + H', [1.987000e+13, 0.0, 0.0])
|
||||
|
||||
# Reaction 359
|
||||
reaction('O- + CH4 <=> OH- + CH3', [6.020000e+13, 0.0, 0.0])
|
||||
reaction('O- + CH4 <=> OH- + CH3', [6.022000e+13, 0.0, 0.0])
|
||||
|
||||
# Reaction 360
|
||||
reaction('O- + H2O <=> OH- + OH', [8.430000e+14, 0.0, 0.0])
|
||||
reaction('O- + H2O <=> OH- + OH', [8.431000e+14, 0.0, 0.0])
|
||||
|
||||
# Reaction 361
|
||||
reaction('O- + CH2O <=> OH- + HCO', [5.600000e+14, 0.0, 0.0])
|
||||
reaction('O- + CH2O <=> OH- + HCO', [5.601000e+14, 0.0, 0.0])
|
||||
|
||||
# Reaction 362
|
||||
reaction('O- + CH2O <=> CHO2- + H', [1.310000e+15, 0.0, 0.0])
|
||||
reaction('O- + CH2O <=> CHO2- + H', [1.307000e+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('O- + H <=> OH + E-', [3.011000e+14, 0.0, 0.0])
|
||||
|
||||
# Reaction 365
|
||||
reaction('O- + H2 <=> H2O + E-', [4.220000e+14, 0.0, 0.0])
|
||||
reaction('O- + H2 <=> H2O + E-', [4.215000e+14, 0.0, 0.0])
|
||||
|
||||
# Reaction 366
|
||||
reaction('O- + CH <=> HCO + E-', [3.010000e+14, 0.0, 0.0])
|
||||
reaction('O- + CH <=> HCO + E-', [3.011000e+14, 0.0, 0.0])
|
||||
|
||||
# Reaction 367
|
||||
reaction('O- + CH2 <=> CH2O + E-', [3.010000e+14, 0.0, 0.0])
|
||||
reaction('O- + CH2 <=> CH2O + E-', [3.011000e+14, 0.0, 0.0])
|
||||
|
||||
# Reaction 368
|
||||
reaction('O- + CO <=> CO2 + E-', [3.910000e+14, 0.0, 0.0])
|
||||
reaction('O- + CO <=> CO2 + E-', [3.914000e+14, 0.0, 0.0])
|
||||
|
||||
# Reaction 369
|
||||
reaction('O- + O <=> O2 + E-', [8.430000e+13, 0.0, 0.0])
|
||||
reaction('O- + O <=> O2 + E-', [8.431000e+13, 0.0, 0.0])
|
||||
|
||||
# Reaction 370
|
||||
reaction('O- + C2H2 <=> CH2CO + E-', [7.230000e+14, 0.0, 0.0])
|
||||
reaction('O- + C2H2 <=> CH2CO + E-', [7.226000e+14, 0.0, 0.0])
|
||||
|
||||
# Reaction 371
|
||||
reaction('O- + H2O <=> H2O2 + E-', [3.610000e+11, 0.0, 0.0])
|
||||
reaction('O- + H2O <=> H2O2 + E-', [3.613000e+11, 0.0, 0.0])
|
||||
|
||||
# Reaction 372
|
||||
reaction('O2- + O <=> O- + O2', [1.990000e+14, 0.0, 0.0])
|
||||
reaction('O2- + O <=> O- + O2', [1.987000e+14, 0.0, 0.0])
|
||||
|
||||
# Reaction 373
|
||||
reaction('O2- + C2H3O+ <=> O2 + CH3CO', [2.090000e+18, -0.5, 0.0])
|
||||
|
|
@ -2342,32 +2343,32 @@ reaction('CHO3- + C2H3O+ <=> CH3CO + CO2 + OH', [2.000000e+18, 0.0, 0.0])
|
|||
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('O2 + E- + O <=> O2- + O', [3.627000e+16, 0.0, 0.0])
|
||||
|
||||
# Reaction 383
|
||||
reaction('O2 + E- + O2 <=> O2- + O2', [1.520000e+21, -1.0, 1193.0])
|
||||
reaction('O2 + E- + O2 <=> O2- + O2', [1.523000e+21, -1.0, 1192.4])
|
||||
|
||||
# Reaction 384
|
||||
reaction('O2 + E- + H2O <=> O2- + H2O', [5.080000e+18, 0.0, 0.0])
|
||||
reaction('O2 + E- + H2O <=> O2- + H2O', [5.077000e+18, 0.0, 0.0])
|
||||
|
||||
# Reaction 385
|
||||
reaction('O2 + E- + N2 <=> O2- + N2', [3.590000e+21, -2.0, 138.52])
|
||||
reaction('O2 + E- + N2 <=> O2- + N2', [3.590000e+21, -2.0, 139.1013])
|
||||
|
||||
# Reaction 386
|
||||
three_body_reaction('E- + OH + M <=> OH- + M', [1.090000e+17, 0.0, 0.0],
|
||||
three_body_reaction('E- + OH + M <=> OH- + M', [1.088000e+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('OH- + CO2 + H2O <=> CHO3- + H2O', [1.104000e+21, 0.0, 0.0])
|
||||
|
||||
# Reaction 389
|
||||
reaction('E- + O + O2 <=> O- + O2', [3.630000e+16, 0.0, 0.0])
|
||||
reaction('E- + O + O2 <=> O- + O2', [3.627000e+16, 0.0, 0.0])
|
||||
|
||||
# Reaction 390
|
||||
reaction('E- + O + O <=> O- + O', [3.020000e+17, 0.0, 0.0])
|
||||
reaction('E- + O + O <=> O- + O', [3.021000e+17, 0.0, 0.0])
|
||||
|
||||
# Reaction 391
|
||||
reaction('O- + CO2 + O2 <=> CO3- + O2', [1.120000e+20, 0.0, 0.0])
|
||||
reaction('O- + CO2 + O2 <=> CO3- + O2', [1.123000e+20, 0.0, 0.0])
|
||||
|
|
|
|||
|
|
@ -16,6 +16,7 @@ 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-
|
||||
!C2H5OH
|
||||
END
|
||||
!THERMO
|
||||
! Insert GRI-Mech thermodynamics here or use in default file
|
||||
|
|
@ -448,71 +449,72 @@ 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
|
||||
CH + O <=> HCO+ + E- 2.512E11 0.00 1701.243
|
||||
HCO+ + E- <=> CO + H 7.400E18 -0.68 0.00
|
||||
HCO+ + H2O <=> H3O+ + CO 1.506E15 0.00 0.00
|
||||
!HCO+ + C2H5OH <=> H3O+ + CO + C2H4 6.000E14 0.00 0.00
|
||||
H3O+ + E- <=> H2O + H 2.291E18 -0.50 0.00
|
||||
H3O+ + E- <=> OH + H + H 7.949E21 -1.37 0.00
|
||||
H3O+ + E- <=> H2 + OH 1.253E19 -0.50 0.00
|
||||
H3O+ + E- <=> O + H2 + H 6.000E17 -0.30 0.00
|
||||
H3O+ + C <=> HCO+ + H2 6.022E12 0.00 0.00
|
||||
HCO+ + CH2CO <=> C2H3O+ + CO 1.259E15 -0.048 0.00
|
||||
HCO+ + CH3 <=> C2H3O+ + H 7.763E14 -0.006 0.00
|
||||
C2H3O+ + E- <=> CH2CO + H 2.291E18 -0.50 0.00
|
||||
H3O+ + CH2CO <=> C2H3O+ + H2O 1.204E15 0.00 0.00
|
||||
C2H3O+ + E- <=> CO + CH3 2.403E17 -0.05 0.00
|
||||
C2H3O+ + O <=> HCO+ + CH2O 2.000E14 0.00 0.00
|
||||
HCO+ + CH3OH <=> CH5O+ + CO 8.710E14 -0.056 0.00
|
||||
H3O+ + CH3OH <=> CH5O+ + H2O 1.506E15 0.00 0.00
|
||||
CH5O+ + E- <=> CH3OH + H 2.403E17 -0.05 0.00
|
||||
CH5O+ + CH2CO <=> C2H3O+ + CH3OH 1.486E15 -0.077 -82.935
|
||||
O2- + H2 <=> H2O2 + E- 6.022E14 0.00 0.00
|
||||
O2- + H <=> HO2 + E- 7.226E14 0.00 0.00
|
||||
O2- + OH <=> OH- + O2 6.022E13 0.00 0.00
|
||||
O2- + H <=> OH- + O 1.084E15 0.00 0.00
|
||||
OH- + O <=> HO2 + E- 1.204E14 0.00 0.00
|
||||
OH- + H <=> H2O + E- 1.084E15 0.00 0.00
|
||||
OH- + C <=> HCO + E- 3.001E14 0.00 0.00
|
||||
OH- + CH <=> CH2O + E- 3.001E14 0.00 0.00
|
||||
OH- + CH3 <=> CH3OH + E- 6.022E14 0.00 0.00
|
||||
CO3- + H <=> OH- + CO2 1.020E14 0.00 0.00
|
||||
CO3- + O <=> O2- + CO2 4.600E13 0.00 0.00
|
||||
CHO2- + H <=> CO2 + H2 + E- 1.159E14 0.00 0.00
|
||||
OH- + HCO <=> CHO2- + H 2.959E15 -0.14 -105.402
|
||||
O- + C <=> CO + E- 3.011E14 0.00 0.00
|
||||
O- + H2 <=> OH- + H 1.987E13 0.00 0.00
|
||||
O- + CH4 <=> OH- + CH3 6.022E13 0.00 0.00
|
||||
O- + H2O <=> OH- + OH 8.431E14 0.00 0.00
|
||||
O- + CH2O <=> OH- + HCO 5.601E14 0.00 0.00
|
||||
O- + CH2O <=> CHO2- + H 1.307E15 0.00 0.00
|
||||
O- + C2H6 <=> C2H5 + OH- 6.130E15 -0.50 0.00
|
||||
O- + H <=> OH + E- 3.011E14 0.00 0.00
|
||||
O- + H2 <=> H2O + E- 4.215E14 0.00 0.00
|
||||
O- + CH <=> HCO + E- 3.011E14 0.00 0.00
|
||||
O- + CH2 <=> CH2O + E- 3.011E14 0.00 0.00
|
||||
O- + CO <=> CO2 + E- 3.914E14 0.00 0.00
|
||||
O- + O <=> O2 + E- 8.431E13 0.00 0.00
|
||||
O- + C2H2 <=> CH2CO + E- 7.226E14 0.00 0.00
|
||||
O- + H2O <=> H2O2 + E- 3.613E11 0.00 0.00
|
||||
O2- + O <=> O- + O2 1.987E14 0.00 0.00
|
||||
O2- + C2H3O+ <=> O2 + CH3CO 2.090E18 -0.50 0.00
|
||||
O2- + C2H3O+ <=> O2 + CH2CO + H 1.000E18 0.00 0.00
|
||||
O2- + CH5O+ <=> O2 + CH3 + H2O 1.000E18 0.00 0.00
|
||||
O- + C2H3O+ <=> O + CH3CO 2.090E18 -0.50 0.00
|
||||
O- + C2H3O+ <=> O + CH2CO + H 1.000E18 0.00 0.00
|
||||
O- + C2H3O+ <=> O + CH2CHO 1.000E18 0.00 0.00
|
||||
O- + CH5O+ <=> O + CH3 + H2O 1.000E18 0.00 0.00
|
||||
CHO3- + C2H3O+ <=> CH3CO + CO2 + OH 2.000E18 0.00 0.00
|
||||
CHO3- + CH5O+ <=> CH3OH + H2O + CO2 2.000E18 0.00 0.00
|
||||
O2 + E- + O <=> O2- + O 3.627E16 0.00 0.00
|
||||
O2 + E- + O2 <=> O2- + O2 1.523E21 -1.00 1192.4
|
||||
O2 + E- + H2O <=> O2- + H2O 5.077E18 0.00 0.00
|
||||
O2 + E- + N2 <=> O2- + N2 3.590E21 -2.00 139.1013
|
||||
E- + OH + M <=> OH- + M 1.088E17 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
|
||||
OH- + CO2 + O2 <=> CHO3- + O2 2.760E20 0.00 0.00
|
||||
OH- + CO2 + H2O <=> CHO3- + H2O 1.104E21 0.00 0.00
|
||||
E- + O + O2 <=> O- + O2 3.627E16 0.00 0.00
|
||||
E- + O + O <=> O- + O 3.021E17 0.00 0.00
|
||||
O- + CO2 + O2 <=> CO3- + O2 1.123E20 0.00 0.00
|
||||
END
|
||||
|
|
|
|||
|
|
@ -6084,9 +6084,9 @@ reactions
|
|||
{
|
||||
type reversibleArrheniusReaction;
|
||||
reaction "CH + O = HCO+ + E-";
|
||||
A 2.51e+08;
|
||||
A 2.512e+08;
|
||||
beta 0;
|
||||
Ta 855.425;
|
||||
Ta 856.051;
|
||||
}
|
||||
un-named-reaction-326
|
||||
{
|
||||
|
|
@ -6100,7 +6100,7 @@ reactions
|
|||
{
|
||||
type reversibleArrheniusReaction;
|
||||
reaction "HCO+ + H2O = H3O+ + CO";
|
||||
A 1.51e+12;
|
||||
A 1.506e+12;
|
||||
beta 0;
|
||||
Ta 0;
|
||||
}
|
||||
|
|
@ -6108,7 +6108,7 @@ reactions
|
|||
{
|
||||
type reversibleArrheniusReaction;
|
||||
reaction "H3O+ + E- = H2O + H";
|
||||
A 2.29e+15;
|
||||
A 2.291e+15;
|
||||
beta -0.5;
|
||||
Ta 0;
|
||||
}
|
||||
|
|
@ -6116,7 +6116,7 @@ reactions
|
|||
{
|
||||
type reversibleArrheniusReaction;
|
||||
reaction "H3O+ + E- = OH + H + H";
|
||||
A 7.95e+18;
|
||||
A 7.949e+18;
|
||||
beta -1.37;
|
||||
Ta 0;
|
||||
}
|
||||
|
|
@ -6124,7 +6124,7 @@ reactions
|
|||
{
|
||||
type reversibleArrheniusReaction;
|
||||
reaction "H3O+ + E- = H2 + OH";
|
||||
A 1.25e+16;
|
||||
A 1.253e+16;
|
||||
beta -0.5;
|
||||
Ta 0;
|
||||
}
|
||||
|
|
@ -6140,7 +6140,7 @@ reactions
|
|||
{
|
||||
type reversibleArrheniusReaction;
|
||||
reaction "H3O+ + C = HCO+ + H2";
|
||||
A 6.02e+09;
|
||||
A 6.022e+09;
|
||||
beta 0;
|
||||
Ta 0;
|
||||
}
|
||||
|
|
@ -6148,23 +6148,23 @@ reactions
|
|||
{
|
||||
type reversibleArrheniusReaction;
|
||||
reaction "HCO+ + CH2CO = C2H3O+ + CO";
|
||||
A 1.26e+12;
|
||||
beta -0.05;
|
||||
A 1.259e+12;
|
||||
beta -0.048;
|
||||
Ta 0;
|
||||
}
|
||||
un-named-reaction-334
|
||||
{
|
||||
type reversibleArrheniusReaction;
|
||||
reaction "HCO+ + CH3 = C2H3O+ + H";
|
||||
A 7.76e+11;
|
||||
beta -0.01;
|
||||
A 7.763e+11;
|
||||
beta -0.006;
|
||||
Ta 0;
|
||||
}
|
||||
un-named-reaction-335
|
||||
{
|
||||
type reversibleArrheniusReaction;
|
||||
reaction "C2H3O+ + E- = CH2CO + H";
|
||||
A 2.29e+15;
|
||||
A 2.291e+15;
|
||||
beta -0.5;
|
||||
Ta 0;
|
||||
}
|
||||
|
|
@ -6172,7 +6172,7 @@ reactions
|
|||
{
|
||||
type reversibleArrheniusReaction;
|
||||
reaction "H3O+ + CH2CO = C2H3O+ + H2O";
|
||||
A 1.2e+12;
|
||||
A 1.204e+12;
|
||||
beta 0;
|
||||
Ta 0;
|
||||
}
|
||||
|
|
@ -6180,7 +6180,7 @@ reactions
|
|||
{
|
||||
type reversibleArrheniusReaction;
|
||||
reaction "C2H3O+ + E- = CO + CH3";
|
||||
A 2.4e+14;
|
||||
A 2.403e+14;
|
||||
beta -0.05;
|
||||
Ta 0;
|
||||
}
|
||||
|
|
@ -6197,14 +6197,14 @@ reactions
|
|||
type reversibleArrheniusReaction;
|
||||
reaction "HCO+ + CH3OH = CH5O+ + CO";
|
||||
A 8.71e+11;
|
||||
beta -0.06;
|
||||
beta -0.056;
|
||||
Ta 0;
|
||||
}
|
||||
un-named-reaction-340
|
||||
{
|
||||
type reversibleArrheniusReaction;
|
||||
reaction "H3O+ + CH3OH = CH5O+ + H2O";
|
||||
A 1.51e+12;
|
||||
A 1.506e+12;
|
||||
beta 0;
|
||||
Ta 0;
|
||||
}
|
||||
|
|
@ -6212,7 +6212,7 @@ reactions
|
|||
{
|
||||
type reversibleArrheniusReaction;
|
||||
reaction "CH5O+ + E- = CH3OH + H";
|
||||
A 2.4e+14;
|
||||
A 2.403e+14;
|
||||
beta -0.05;
|
||||
Ta 0;
|
||||
}
|
||||
|
|
@ -6220,15 +6220,15 @@ reactions
|
|||
{
|
||||
type reversibleArrheniusReaction;
|
||||
reaction "CH5O+ + CH2CO = C2H3O+ + CH3OH";
|
||||
A 1.49e+12;
|
||||
beta -0.08;
|
||||
Ta -42.093;
|
||||
A 1.486e+12;
|
||||
beta -0.077;
|
||||
Ta -41.7322;
|
||||
}
|
||||
un-named-reaction-343
|
||||
{
|
||||
type reversibleArrheniusReaction;
|
||||
reaction "O2- + H2 = H2O2 + E-";
|
||||
A 6.02e+11;
|
||||
A 6.022e+11;
|
||||
beta 0;
|
||||
Ta 0;
|
||||
}
|
||||
|
|
@ -6236,7 +6236,7 @@ reactions
|
|||
{
|
||||
type reversibleArrheniusReaction;
|
||||
reaction "O2- + H = HO2 + E-";
|
||||
A 7.23e+11;
|
||||
A 7.226e+11;
|
||||
beta 0;
|
||||
Ta 0;
|
||||
}
|
||||
|
|
@ -6244,7 +6244,7 @@ reactions
|
|||
{
|
||||
type reversibleArrheniusReaction;
|
||||
reaction "O2- + OH = OH- + O2";
|
||||
A 6.02e+10;
|
||||
A 6.022e+10;
|
||||
beta 0;
|
||||
Ta 0;
|
||||
}
|
||||
|
|
@ -6252,7 +6252,7 @@ reactions
|
|||
{
|
||||
type reversibleArrheniusReaction;
|
||||
reaction "O2- + H = OH- + O";
|
||||
A 1.08e+12;
|
||||
A 1.084e+12;
|
||||
beta 0;
|
||||
Ta 0;
|
||||
}
|
||||
|
|
@ -6260,7 +6260,7 @@ reactions
|
|||
{
|
||||
type reversibleArrheniusReaction;
|
||||
reaction "OH- + O = HO2 + E-";
|
||||
A 1.2e+11;
|
||||
A 1.204e+11;
|
||||
beta 0;
|
||||
Ta 0;
|
||||
}
|
||||
|
|
@ -6268,7 +6268,7 @@ reactions
|
|||
{
|
||||
type reversibleArrheniusReaction;
|
||||
reaction "OH- + H = H2O + E-";
|
||||
A 1.08e+12;
|
||||
A 1.084e+12;
|
||||
beta 0;
|
||||
Ta 0;
|
||||
}
|
||||
|
|
@ -6276,7 +6276,7 @@ reactions
|
|||
{
|
||||
type reversibleArrheniusReaction;
|
||||
reaction "OH- + C = HCO + E-";
|
||||
A 3e+11;
|
||||
A 3.001e+11;
|
||||
beta 0;
|
||||
Ta 0;
|
||||
}
|
||||
|
|
@ -6284,7 +6284,7 @@ reactions
|
|||
{
|
||||
type reversibleArrheniusReaction;
|
||||
reaction "OH- + CH = CH2O + E-";
|
||||
A 3e+11;
|
||||
A 3.001e+11;
|
||||
beta 0;
|
||||
Ta 0;
|
||||
}
|
||||
|
|
@ -6292,7 +6292,7 @@ reactions
|
|||
{
|
||||
type reversibleArrheniusReaction;
|
||||
reaction "OH- + CH3 = CH3OH + E-";
|
||||
A 6.02e+11;
|
||||
A 6.022e+11;
|
||||
beta 0;
|
||||
Ta 0;
|
||||
}
|
||||
|
|
@ -6316,7 +6316,7 @@ reactions
|
|||
{
|
||||
type reversibleArrheniusReaction;
|
||||
reaction "CHO2- + H = CO2 + H2 + E-";
|
||||
A 1.16e+11;
|
||||
A 1.159e+11;
|
||||
beta 0;
|
||||
Ta 0;
|
||||
}
|
||||
|
|
@ -6324,15 +6324,15 @@ reactions
|
|||
{
|
||||
type reversibleArrheniusReaction;
|
||||
reaction "OH- + HCO = CHO2- + H";
|
||||
A 2.96e+12;
|
||||
A 2.959e+12;
|
||||
beta -0.14;
|
||||
Ta -52.9156;
|
||||
Ta -53.0374;
|
||||
}
|
||||
un-named-reaction-356
|
||||
{
|
||||
type reversibleArrheniusReaction;
|
||||
reaction "O- + C = CO + E-";
|
||||
A 3.01e+11;
|
||||
A 3.011e+11;
|
||||
beta 0;
|
||||
Ta 0;
|
||||
}
|
||||
|
|
@ -6340,7 +6340,7 @@ reactions
|
|||
{
|
||||
type reversibleArrheniusReaction;
|
||||
reaction "O- + H2 = OH- + H";
|
||||
A 1.99e+10;
|
||||
A 1.987e+10;
|
||||
beta 0;
|
||||
Ta 0;
|
||||
}
|
||||
|
|
@ -6348,7 +6348,7 @@ reactions
|
|||
{
|
||||
type reversibleArrheniusReaction;
|
||||
reaction "O- + CH4 = OH- + CH3";
|
||||
A 6.02e+10;
|
||||
A 6.022e+10;
|
||||
beta 0;
|
||||
Ta 0;
|
||||
}
|
||||
|
|
@ -6356,7 +6356,7 @@ reactions
|
|||
{
|
||||
type reversibleArrheniusReaction;
|
||||
reaction "O- + H2O = OH- + OH";
|
||||
A 8.43e+11;
|
||||
A 8.431e+11;
|
||||
beta 0;
|
||||
Ta 0;
|
||||
}
|
||||
|
|
@ -6364,7 +6364,7 @@ reactions
|
|||
{
|
||||
type reversibleArrheniusReaction;
|
||||
reaction "O- + CH2O = OH- + HCO";
|
||||
A 5.6e+11;
|
||||
A 5.601e+11;
|
||||
beta 0;
|
||||
Ta 0;
|
||||
}
|
||||
|
|
@ -6372,7 +6372,7 @@ reactions
|
|||
{
|
||||
type reversibleArrheniusReaction;
|
||||
reaction "O- + CH2O = CHO2- + H";
|
||||
A 1.31e+12;
|
||||
A 1.307e+12;
|
||||
beta 0;
|
||||
Ta 0;
|
||||
}
|
||||
|
|
@ -6388,7 +6388,7 @@ reactions
|
|||
{
|
||||
type reversibleArrheniusReaction;
|
||||
reaction "O- + H = OH + E-";
|
||||
A 3.01e+11;
|
||||
A 3.011e+11;
|
||||
beta 0;
|
||||
Ta 0;
|
||||
}
|
||||
|
|
@ -6396,7 +6396,7 @@ reactions
|
|||
{
|
||||
type reversibleArrheniusReaction;
|
||||
reaction "O- + H2 = H2O + E-";
|
||||
A 4.22e+11;
|
||||
A 4.215e+11;
|
||||
beta 0;
|
||||
Ta 0;
|
||||
}
|
||||
|
|
@ -6404,7 +6404,7 @@ reactions
|
|||
{
|
||||
type reversibleArrheniusReaction;
|
||||
reaction "O- + CH = HCO + E-";
|
||||
A 3.01e+11;
|
||||
A 3.011e+11;
|
||||
beta 0;
|
||||
Ta 0;
|
||||
}
|
||||
|
|
@ -6412,7 +6412,7 @@ reactions
|
|||
{
|
||||
type reversibleArrheniusReaction;
|
||||
reaction "O- + CH2 = CH2O + E-";
|
||||
A 3.01e+11;
|
||||
A 3.011e+11;
|
||||
beta 0;
|
||||
Ta 0;
|
||||
}
|
||||
|
|
@ -6420,7 +6420,7 @@ reactions
|
|||
{
|
||||
type reversibleArrheniusReaction;
|
||||
reaction "O- + CO = CO2 + E-";
|
||||
A 3.91e+11;
|
||||
A 3.914e+11;
|
||||
beta 0;
|
||||
Ta 0;
|
||||
}
|
||||
|
|
@ -6428,7 +6428,7 @@ reactions
|
|||
{
|
||||
type reversibleArrheniusReaction;
|
||||
reaction "O- + O = O2 + E-";
|
||||
A 8.43e+10;
|
||||
A 8.431e+10;
|
||||
beta 0;
|
||||
Ta 0;
|
||||
}
|
||||
|
|
@ -6436,7 +6436,7 @@ reactions
|
|||
{
|
||||
type reversibleArrheniusReaction;
|
||||
reaction "O- + C2H2 = CH2CO + E-";
|
||||
A 7.23e+11;
|
||||
A 7.226e+11;
|
||||
beta 0;
|
||||
Ta 0;
|
||||
}
|
||||
|
|
@ -6444,7 +6444,7 @@ reactions
|
|||
{
|
||||
type reversibleArrheniusReaction;
|
||||
reaction "O- + H2O = H2O2 + E-";
|
||||
A 3.61e+08;
|
||||
A 3.613e+08;
|
||||
beta 0;
|
||||
Ta 0;
|
||||
}
|
||||
|
|
@ -6452,7 +6452,7 @@ reactions
|
|||
{
|
||||
type reversibleArrheniusReaction;
|
||||
reaction "O2- + O = O- + O2";
|
||||
A 1.99e+11;
|
||||
A 1.987e+11;
|
||||
beta 0;
|
||||
Ta 0;
|
||||
}
|
||||
|
|
@ -6532,7 +6532,7 @@ reactions
|
|||
{
|
||||
type reversibleArrheniusReaction;
|
||||
reaction "O2 + E- + O = O2- + O";
|
||||
A 3.63e+10;
|
||||
A 3.627e+10;
|
||||
beta 0;
|
||||
Ta 0;
|
||||
}
|
||||
|
|
@ -6540,15 +6540,15 @@ reactions
|
|||
{
|
||||
type reversibleArrheniusReaction;
|
||||
reaction "O2 + E- + O2 = O2- + O2";
|
||||
A 1.52e+15;
|
||||
A 1.523e+15;
|
||||
beta -1;
|
||||
Ta 600.307;
|
||||
Ta 600.005;
|
||||
}
|
||||
un-named-reaction-383
|
||||
{
|
||||
type reversibleArrheniusReaction;
|
||||
reaction "O2 + E- + H2O = O2- + H2O";
|
||||
A 5.08e+12;
|
||||
A 5.077e+12;
|
||||
beta 0;
|
||||
Ta 0;
|
||||
}
|
||||
|
|
@ -6558,13 +6558,13 @@ reactions
|
|||
reaction "O2 + E- + N2 = O2- + N2";
|
||||
A 3.59e+15;
|
||||
beta -2;
|
||||
Ta 69.7021;
|
||||
Ta 69.9946;
|
||||
}
|
||||
un-named-reaction-385
|
||||
{
|
||||
type reversiblethirdBodyArrheniusReaction;
|
||||
reaction "E- + OH = OH-";
|
||||
A 1.09e+11;
|
||||
A 1.088e+11;
|
||||
beta 0;
|
||||
Ta 0;
|
||||
coeffs
|
||||
|
|
@ -6650,7 +6650,7 @@ reactions
|
|||
{
|
||||
type reversibleArrheniusReaction;
|
||||
reaction "OH- + CO2 + H2O = CHO3- + H2O";
|
||||
A 1.1e+15;
|
||||
A 1.104e+15;
|
||||
beta 0;
|
||||
Ta 0;
|
||||
}
|
||||
|
|
@ -6658,7 +6658,7 @@ reactions
|
|||
{
|
||||
type reversibleArrheniusReaction;
|
||||
reaction "E- + O + O2 = O- + O2";
|
||||
A 3.63e+10;
|
||||
A 3.627e+10;
|
||||
beta 0;
|
||||
Ta 0;
|
||||
}
|
||||
|
|
@ -6666,7 +6666,7 @@ reactions
|
|||
{
|
||||
type reversibleArrheniusReaction;
|
||||
reaction "E- + O + O = O- + O";
|
||||
A 3.02e+11;
|
||||
A 3.021e+11;
|
||||
beta 0;
|
||||
Ta 0;
|
||||
}
|
||||
|
|
@ -6674,7 +6674,7 @@ reactions
|
|||
{
|
||||
type reversibleArrheniusReaction;
|
||||
reaction "O- + CO2 + O2 = CO3- + O2";
|
||||
A 1.12e+14;
|
||||
A 1.123e+14;
|
||||
beta 0;
|
||||
Ta 0;
|
||||
}
|
||||
|
|
|
|||
|
|
@ -229,10 +229,10 @@ CHO2-
|
|||
thermodynamics
|
||||
{
|
||||
Tlow 298.15;
|
||||
Thigh 5000;
|
||||
Thigh 6000;
|
||||
Tcommon 1000;
|
||||
highCpCoeffs ( 5.97792 0.00324248 -1.46666e-06 2.91809e-10 -2.10705e-14 -58181.3 -7.12854 );
|
||||
lowCpCoeffs ( -30.1937 0.254607 -0.000643485 6.92944e-07 -2.65872e-10 -53679.1 147.959 );
|
||||
highCpCoeffs ( 4.64053 0.00514244 -1.93661e-06 3.22416e-10 -1.97123e-14 -58743.3 0.651022 );
|
||||
lowCpCoeffs ( 3.48846 -0.000291891 2.01969e-05 -2.3791e-08 8.54664e-12 -57936.8 8.8731 );
|
||||
}
|
||||
transport
|
||||
{
|
||||
|
|
|
|||
|
|
@ -30,8 +30,8 @@ inertSpecie N2;
|
|||
|
||||
chemistryReader foamChemistryReader;
|
||||
|
||||
foamChemistryFile "$FOAM_CASE/constant/2step-be/reactions";
|
||||
foamChemistryFile "$FOAM_CASE/constant/prager/grimech30.foam";
|
||||
|
||||
foamChemistryThermoFile "$FOAM_CASE/constant/2step-be/thermo.compressibleGas";
|
||||
foamChemistryThermoFile "$FOAM_CASE/constant/prager/thermo30.foam";
|
||||
|
||||
// ************************************************************************* //
|
||||
|
|
|
|||
6
job.mpi
6
job.mpi
|
|
@ -1,12 +1,12 @@
|
|||
#!/bin/bash
|
||||
|
||||
#SBATCH -J uae_2step # Job name
|
||||
#SBATCH -J 050ch4-0.0kV # Job name
|
||||
#SBATCH -o job.%j.out # Name of stdout output file (%j expands to jobId)
|
||||
#SBATCH -n 80 # Total number of mpi tasks requested
|
||||
#SBATCH --ntasks-per-node=16
|
||||
#SBATCH --ntasks-per-node=20
|
||||
#SBATCH --mail-user=ignis@postech.ac.kr
|
||||
#SBATCH --mail-type=ALL
|
||||
|
||||
# Launch MPI-based executable
|
||||
|
||||
mpirun reactingFoam -parallel
|
||||
mpirun eReactingFoam -parallel
|
||||
|
|
|
|||
|
|
@ -17,19 +17,19 @@ FoamFile
|
|||
|
||||
application reactingFoam;
|
||||
|
||||
startFrom latestTime; // startTime; //
|
||||
startFrom startTime; // latestTime; //
|
||||
|
||||
startTime 0;
|
||||
|
||||
stopAt noWriteNow; // nextWrite; // writeNow; // endTime; //
|
||||
stopAt endTime; // noWriteNow; // nextWrite; // writeNow; //
|
||||
|
||||
endTime 1.0;
|
||||
endTime 0.5;
|
||||
|
||||
deltaT 1.0e-6;
|
||||
|
||||
writeControl adjustableRunTime; // clockTime; // timeStep; //
|
||||
|
||||
writeInterval 0.1; // 0.000078; //3600; // 400; // 10000; //
|
||||
writeInterval 1000; // 10000; // 0.05; // 0.000078; //3600; //
|
||||
|
||||
purgeWrite 0;
|
||||
|
||||
|
|
@ -39,13 +39,13 @@ secondaryWriteControl timeStep; //clockTime; //
|
|||
secondaryWriteInterval 501; // 3600; //
|
||||
|
||||
secondaryPurgeWrite 1;
|
||||
*/
|
||||
|
||||
secondaryWriteControl clockTime; // timeStep; //
|
||||
|
||||
secondaryWriteInterval 600; // 1;
|
||||
secondaryWriteInterval 3000; // 1;
|
||||
|
||||
secondaryPurgeWrite 2;
|
||||
*/
|
||||
|
||||
writeFormat ascii;
|
||||
|
||||
|
|
@ -59,7 +59,7 @@ timePrecision 8;
|
|||
|
||||
runTimeModifiable true;
|
||||
|
||||
adjustTimeStep yes;
|
||||
adjustTimeStep no;
|
||||
|
||||
maxCo 0.4;
|
||||
|
||||
|
|
@ -85,6 +85,7 @@ functions
|
|||
fields
|
||||
(
|
||||
p
|
||||
Phi
|
||||
);
|
||||
}
|
||||
}
|
||||
|
|
|
|||
|
|
@ -15,7 +15,7 @@ FoamFile
|
|||
}
|
||||
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
|
||||
|
||||
numberOfSubdomains 80;
|
||||
numberOfSubdomains 100;
|
||||
|
||||
// method manual;
|
||||
method simple;
|
||||
|
|
@ -24,7 +24,7 @@ method simple;
|
|||
simpleCoeffs
|
||||
{
|
||||
// n ( 4 5 1 );
|
||||
n ( 80 1 1 );
|
||||
n ( 100 1 1 );
|
||||
delta 0.001;
|
||||
}
|
||||
|
||||
|
|
|
|||
|
|
@ -18,7 +18,7 @@ FoamFile
|
|||
source1
|
||||
{
|
||||
type fixedTemperatureConstraint;
|
||||
active true;
|
||||
active false;
|
||||
timeStart 0.0;
|
||||
duration 0.1;
|
||||
selectionMode cellSet;
|
||||
|
|
@ -27,7 +27,13 @@ source1
|
|||
fixedTemperatureConstraintCoeffs
|
||||
{
|
||||
mode uniform;
|
||||
temperature 2200;
|
||||
temperature table
|
||||
2
|
||||
(
|
||||
(0 300)
|
||||
(0.01 2000)
|
||||
)
|
||||
;
|
||||
}
|
||||
}
|
||||
|
||||
|
|
|
|||
Loading…
Add table
Reference in a new issue