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correct prager third body efficiency and O- geometry

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This commit is contained in:
Yeongdo Park 2019-02-06 23:37:06 -05:00
parent cfcc09900a
commit 16b9affe04
4 changed files with 37 additions and 3 deletions
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4
GRI30-Prager/grimech30.cti
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@ -1028,7 +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='linear',
transport=gas_transport(geom='atom',
diam=2.75,
well_depth=80.0),
note=u'RUS89')
@ -2355,7 +2355,7 @@ 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')
efficiencies='AR:0.35 C:0.0 C2H:0.0 C2H2:0.0 C2H3:0.0 C2H3O+:0.0 C2H4:0.0 C2H5:0.0 C2H6:0.0 C3H7:0.0 C3H8:0.0 CH:0.0 CH2:0.0 CH2(S):0.0 CH2CHO:0.0 CH2CO:0.0 CH2O:0.0 CH2OH:0.0 CH3:0.0 CH3CHO:0.0 CH3CO:0.0 CH3O:0.0 CH3OH:0.0 CH4:3.0 CH5O+:0.0 CHO2-:0.0 CHO3-:0.0 CN:0.0 CO:0.75 CO2:1.5 CO3-:0.0 E-:0.0 H:0.0 H2:1.0 H2CN:0.0 H2O:6.5 H2O2:0.0 H3O+:0.0 HCCO:0.0 HCCOH:0.0 HCN:0.0 HCNN:0.0 HCNO:0.0 HCO:0.0 HCO+:0.0 HNCO:0.0 HNO:0.0 HO2:0.0 HOCN:0.0 N:0.0 N2:0.4 N2O:0.0 NCO:0.0 NH:0.0 NH2:0.0 NH3:0.0 NNH:0.0 NO:0.0 NO2:0.0 O:0.0 O-:0.0 O2:0.4 O2-:0.0 OH:0.0 OH-:0.0')
# Reaction 387
reaction('OH- + CO2 + O2 <=> CHO3- + O2', [2.760000e+20, 0.0, 0.0])

7
GRI30-Prager/grimech30.dat
View file

@ -510,6 +510,13 @@ 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/
AR/ 0.35/ H/ 0/ O/ 0/ OH/ 0/ HO2/ 0/ H2O2/ 0/ C/ 0/ CH/ 0/ CH2/ 0/
CH2(S)/ 0/ CH3/ 0/ HCO/ 0/ CH2O/ 0/ CH2OH/ 0/ CH3O/ 0/ CH3OH/ 0/ C2H/ 0/
C2H2/ 0/ C2H3/ 0/ C2H4/ 0/ C2H5/ 0/ C2H6/ 0/ HCCO/ 0/ CH2CO/ 0/ HCCOH/ 0/
N/ 0/ NH/ 0/ NH2/ 0/ NH3/ 0/ NNH/ 0/ NO/ 0/ NO2/ 0/ N2O/ 0/ HNO/ 0/ CN / 0/
HCN/ 0/ H2CN/ 0/ HCNN/ 0/ HCNO/ 0/ HOCN/ 0/ HNCO/ 0/ NCO/ 0/ C3H7/ 0/
C3H8/ 0/ CH2CHO/ 0/ CH3CHO/ 0/ HCO+/ 0/ H3O+/ 0/ E-/ 0/ C2H3O+/ 0/
CH5O+/ 0/ O2-/ 0/ OH-/ 0/ CO3-/ 0/ CHO2-/ 0/ O-/ 0/ CH3CO/ 0/ CHO3-/ 0/
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

2
GRI30-Prager/transport.dat
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@ -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- 1 80.000 2.750 0.000 0.000 0.000 ! APPROX to O
O- 0 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

27
GRI30-Prager/transportProperties Normal file
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@ -0,0 +1,27 @@
/*--------------------------------*- C++ -*----------------------------------*\
| ========= | |
| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox |
| \\ / O peration | Version: 4.x |
| \\ / A nd | Web: www.OpenFOAM.org |
| \\/ M anipulation | |
\*---------------------------------------------------------------------------*/
FoamFile
{
version 2.0;
format ascii;
class dictionary;
location "chemkin";
object transportProperties;
}
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
".*"
{
transport
{
As 0;
Ts 0;
}
}
// ************************************************************************* //