From 16b9affe040b0c0862c64673ccf049074a1bcc96 Mon Sep 17 00:00:00 2001 From: Yeongdo Park Date: Wed, 6 Feb 2019 23:37:06 -0500 Subject: [PATCH] correct prager third body efficiency and O- geometry --- GRI30-Prager/grimech30.cti | 4 ++-- GRI30-Prager/grimech30.dat | 7 +++++++ GRI30-Prager/transport.dat | 2 +- GRI30-Prager/transportProperties | 27 +++++++++++++++++++++++++++ 4 files changed, 37 insertions(+), 3 deletions(-) create mode 100644 GRI30-Prager/transportProperties diff --git a/GRI30-Prager/grimech30.cti b/GRI30-Prager/grimech30.cti index cdd0d6d..be8bfea 100644 --- a/GRI30-Prager/grimech30.cti +++ b/GRI30-Prager/grimech30.cti @@ -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]) diff --git a/GRI30-Prager/grimech30.dat b/GRI30-Prager/grimech30.dat index 76b066d..94e0036 100644 --- a/GRI30-Prager/grimech30.dat +++ b/GRI30-Prager/grimech30.dat @@ -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 diff --git a/GRI30-Prager/transport.dat b/GRI30-Prager/transport.dat index c9f0ec7..505d90c 100644 --- a/GRI30-Prager/transport.dat +++ b/GRI30-Prager/transport.dat @@ -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 diff --git a/GRI30-Prager/transportProperties b/GRI30-Prager/transportProperties new file mode 100644 index 0000000..8651190 --- /dev/null +++ b/GRI30-Prager/transportProperties @@ -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; + } +} + +// ************************************************************************* //