From ea05b19f20fd9e9616ee7872a80e77101d00fdaa Mon Sep 17 00:00:00 2001 From: ignis Date: Mon, 2 Jan 2017 16:38:07 +0900 Subject: [PATCH] corrected cation names --- 0.org/{H3O() => H3O+} | 2 +- 0.org/{HCO() => HCO+} | 2 +- 0.org/Phi | 8 ++++---- cantera-transport.cti | 12 ++++++------ constant/gri/grimech30.cti | 12 ++++++------ constant/gri/grimech30.dat | 8 ++++---- constant/gri/thermo30.dat | 4 ++-- constant/gri/transport.dat | 4 ++-- 8 files changed, 26 insertions(+), 26 deletions(-) rename 0.org/{H3O() => H3O+} (99%) rename 0.org/{HCO() => HCO+} (99%) diff --git a/0.org/H3O() b/0.org/H3O+ similarity index 99% rename from 0.org/H3O() rename to 0.org/H3O+ index d5c8f2c..5c427aa 100644 --- a/0.org/H3O() +++ b/0.org/H3O+ @@ -11,7 +11,7 @@ FoamFile format ascii; class volScalarField; location "1.00003"; - object H3O(); + object H3O+; } // * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // diff --git a/0.org/HCO() b/0.org/HCO+ similarity index 99% rename from 0.org/HCO() rename to 0.org/HCO+ index 19976bc..58be8b3 100644 --- a/0.org/HCO() +++ b/0.org/HCO+ @@ -11,7 +11,7 @@ FoamFile format ascii; class volScalarField; location "1.00003"; - object HCO(); + object HCO+; } // * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // diff --git a/0.org/Phi b/0.org/Phi index 1bcef46..865d95b 100644 --- a/0.org/Phi +++ b/0.org/Phi @@ -10027,9 +10027,9 @@ boundaryField { nzLow { - // type fixedValue; + type fixedValue; value uniform 0; - type uniformFixedValue; + // type uniformFixedValue; uniformValue table ( (0.0 0.0) @@ -10043,9 +10043,9 @@ boundaryField } coLow { - // type fixedValue; + type fixedValue; value uniform 0; - type uniformFixedValue; + // type uniformFixedValue; uniformValue table ( (0.0 0.0) diff --git a/cantera-transport.cti b/cantera-transport.cti index 217e435..b406526 100644 --- a/cantera-transport.cti +++ b/cantera-transport.cti @@ -17,7 +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-""", + C3H7 C3H8 CH2CHO CH3CHO HCO+ H3O+ E-""", reactions='all', transport='Mix', initial_state=state(temperature=300.0, pressure=OneAtm)) @@ -875,7 +875,7 @@ species(name=u'CH3CHO', rot_relax=2.0), note=u'L8/88') -species(name=u'HCO()', +species(name=u'HCO+', atoms='H:1 C:1 E:-1 O:1', thermo=(NASA([300.00, 1000.00], [ 3.74118800E+00, 3.34415170E-03, -1.23971210E-06, @@ -890,7 +890,7 @@ species(name=u'HCO()', well_depth=498.0), note=u'SAND86') -species(name=u'H3O()', +species(name=u'H3O+', atoms='H:3 E:-1 O:1', thermo=(NASA([298.15, 1000.00], [ 2.49647716E+00, 5.72844920E-03, -1.83953281E-06, @@ -2033,10 +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-', [2.512000e+11, 0.0, 1701.24]) +reaction('CH + O <=> HCO+ + E-', [2.512000e+11, 0.0, 1701.24]) # Reaction 327 -reaction('HCO() + H2O <=> CO + H3O()', [1.000000e+16, -0.0897, 0.0]) +reaction('HCO+ + H2O <=> CO + H3O+', [1.000000e+16, -0.0897, 0.0]) # Reaction 328 -reaction('H3O() + E- <=> H2O + H', [1.440000e+17, 0.0, 0.0]) +reaction('H3O+ + E- <=> H2O + H', [1.440000e+17, 0.0, 0.0]) diff --git a/constant/gri/grimech30.cti b/constant/gri/grimech30.cti index 217e435..b406526 100644 --- a/constant/gri/grimech30.cti +++ b/constant/gri/grimech30.cti @@ -17,7 +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-""", + C3H7 C3H8 CH2CHO CH3CHO HCO+ H3O+ E-""", reactions='all', transport='Mix', initial_state=state(temperature=300.0, pressure=OneAtm)) @@ -875,7 +875,7 @@ species(name=u'CH3CHO', rot_relax=2.0), note=u'L8/88') -species(name=u'HCO()', +species(name=u'HCO+', atoms='H:1 C:1 E:-1 O:1', thermo=(NASA([300.00, 1000.00], [ 3.74118800E+00, 3.34415170E-03, -1.23971210E-06, @@ -890,7 +890,7 @@ species(name=u'HCO()', well_depth=498.0), note=u'SAND86') -species(name=u'H3O()', +species(name=u'H3O+', atoms='H:3 E:-1 O:1', thermo=(NASA([298.15, 1000.00], [ 2.49647716E+00, 5.72844920E-03, -1.83953281E-06, @@ -2033,10 +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-', [2.512000e+11, 0.0, 1701.24]) +reaction('CH + O <=> HCO+ + E-', [2.512000e+11, 0.0, 1701.24]) # Reaction 327 -reaction('HCO() + H2O <=> CO + H3O()', [1.000000e+16, -0.0897, 0.0]) +reaction('HCO+ + H2O <=> CO + H3O+', [1.000000e+16, -0.0897, 0.0]) # Reaction 328 -reaction('H3O() + E- <=> H2O + H', [1.440000e+17, 0.0, 0.0]) +reaction('H3O+ + E- <=> H2O + H', [1.440000e+17, 0.0, 0.0]) diff --git a/constant/gri/grimech30.dat b/constant/gri/grimech30.dat index 19cdfb5..4818e22 100644 --- a/constant/gri/grimech30.dat +++ b/constant/gri/grimech30.dat @@ -13,7 +13,7 @@ HCO CH2O CH2OH CH3O CH3OH C2H C2H2 C2H3 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- +AR C3H7 C3H8 CH2CHO CH3CHO HCO+ H3O+ E- END !THERMO ! Insert GRI-Mech thermodynamics here or use in default file @@ -446,7 +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- 2.512E+11 0 1.70124E3 -HCO()+H2O<=>CO+H3O() 1.000E+16 -0.0897 0 -H3O()+E-<=>H2O+H 1.440E+17 0 0 +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 diff --git a/constant/gri/thermo30.dat b/constant/gri/thermo30.dat index 9b637b8..1da92b7 100644 --- a/constant/gri/thermo30.dat +++ b/constant/gri/thermo30.dat @@ -219,11 +219,11 @@ E- SAND86E 1 G 200.000 6000.000 1000.000 1 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 -7.45375000E+02-1.17246902E+01 2.50000000E+00 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00-7.45375000E+02-1.17246902E+01 4 -HCO() SAND86O 1H 1C 1E -1G 300.000 5000.000 1000.000 1 +HCO+ SAND86O 1H 1C 1E -1G 300.000 5000.000 1000.000 1 2.47397360E+00 8.67155900E-03-1.00315000E-05 6.71705270E-09-1.78726740E-12 2 9.91466080E+04 8.17571187E+00 3.74118800E+00 3.34415170E-03-1.23971210E-06 3 2.11893880E-10-1.37041500E-14 9.88840780E+04 2.07861357E+00 4 -H3O() SAND86O 1H 3E -1 G 298.150 6000.000 1000.000 1 +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 diff --git a/constant/gri/transport.dat b/constant/gri/transport.dat index 71d009c..e9768d5 100644 --- a/constant/gri/transport.dat +++ b/constant/gri/transport.dat @@ -108,6 +108,6 @@ NO2 2 200.000 3.500 0.000 0.000 1.000 ! * O 0 80.000 2.750 0.000 0.000 0.000 O2 1 107.400 3.458 0.000 1.600 3.800 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 +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