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correction for cantera error and wrong bc for neutral species

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This commit is contained in:
ignis 2016-12-22 14:52:07 +09:00
parent c8283c0575
commit dcbc7177da
5 changed files with 25 additions and 96 deletions
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73
0.org/CH3CO
View file

@ -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 CH3CO;
}
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
dimensions [0 0 0 0 0 0 0];
internalField uniform 0;
boundaryField
{
nzLow
{
type inletOutlet;
phi phi.CH3CO;
inletValue uniform 0;
value uniform 0;
}
nzUpp
{
type inletOutlet;
phi phi.CH3CO;
inletValue uniform 0;
value uniform 0;
}
coLow
{
type inletOutlet;
phi phi.CH3CO;
inletValue uniform 0;
value uniform 0;
}
coUpp
{
type inletOutlet;
phi phi.CH3CO;
inletValue uniform 0;
value uniform 0;
}
outlet
{
type inletOutlet;
inletValue uniform 0;
value uniform 0;
}
front
{
type wedge;
}
back
{
type wedge;
}
axis
{
type empty;
}
}
// ************************************************************************* //

19
cantera-transport.cti
View file

@ -1004,18 +1004,19 @@ species(name=u'CO3-',
species(name=u'CHO2-',
atoms='H:1 C:1 E:1 O:2',
thermo=(NASA([298.15, 1000.00],
[-3.01936623E+01, 2.54607495E-01, -6.43484728E-04,
6.92943698E-07, -2.65871657E-10, -5.36791044E+04,
1.47958586E+02]),
NASA([1000.00, 5000.00],
[ 5.97791811E+00, 3.24247847E-03, -1.46666291E-06,
2.91808902E-10, -2.10704956E-14, -5.81813435E+04,
-7.12854015E+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))
rot_relax=2.1),
note=u'FormyloxyT01/07')
species(name=u'O-',
atoms='E:1 O:1',
@ -1027,7 +1028,7 @@ species(name=u'O-',
[ 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='atom',
transport=gas_transport(geom='linear',
diam=2.75,
well_depth=80.0),
note=u'RUS89')

19
constant/gri/grimech30.cti
View file

@ -1004,18 +1004,19 @@ species(name=u'CO3-',
species(name=u'CHO2-',
atoms='H:1 C:1 E:1 O:2',
thermo=(NASA([298.15, 1000.00],
[-3.01936623E+01, 2.54607495E-01, -6.43484728E-04,
6.92943698E-07, -2.65871657E-10, -5.36791044E+04,
1.47958586E+02]),
NASA([1000.00, 5000.00],
[ 5.97791811E+00, 3.24247847E-03, -1.46666291E-06,
2.91808902E-10, -2.10704956E-14, -5.81813435E+04,
-7.12854015E+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))
rot_relax=2.1),
note=u'FormyloxyT01/07')
species(name=u'O-',
atoms='E:1 O:1',
@ -1027,7 +1028,7 @@ species(name=u'O-',
[ 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='atom',
transport=gas_transport(geom='linear',
diam=2.75,
well_depth=80.0),
note=u'RUS89')

8
constant/gri/thermo30.dat
View file

@ -247,10 +247,10 @@ 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- H 1C 1O 2E 1G 298.150 5000.00 1000. 1
5.97791811E+00 3.24247847E-03-1.46666291E-06 2.91808902E-10-2.10704956E-14 2
-5.81813435E+04-7.12854015E+00-3.01936623E+01 2.54607495E-01-6.43484728E-04 3
6.92943698E-07-2.65871657E-10-5.36791044E+04 1.47958586E+02 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
constant/gri/transport.dat
View file

@ -113,7 +113,7 @@ HCO+ 1 498.000 3.590 0.000 0.000 0.000 ! APPROX
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- 0 80.000 2.750 0.000 0.000 0.000 ! APPROX to O
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