corrected cation names
This commit is contained in:
ignis
parent
e5c20ccbbc
commit
ea05b19f20
8 changed files with 26 additions and 26 deletions
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@ -11,7 +11,7 @@ FoamFile
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format ascii;
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class volScalarField;
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location "1.00003";
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object H3O();
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object H3O+;
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}
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// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
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@ -11,7 +11,7 @@ FoamFile
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format ascii;
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class volScalarField;
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location "1.00003";
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object HCO();
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object HCO+;
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}
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// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
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@ -10027,9 +10027,9 @@ boundaryField
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{
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nzLow
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{
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// type fixedValue;
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type fixedValue;
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value uniform 0;
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type uniformFixedValue;
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// type uniformFixedValue;
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uniformValue table
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(
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(0.0 0.0)
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@ -10043,9 +10043,9 @@ boundaryField
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}
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coLow
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{
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// type fixedValue;
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type fixedValue;
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value uniform 0;
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type uniformFixedValue;
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// type uniformFixedValue;
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uniformValue table
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(
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(0.0 0.0)
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@ -17,7 +17,7 @@ ideal_gas(name='gas',
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CH2CO HCCOH N NH NH2 NH3 NNH
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NO NO2 N2O HNO CN HCN H2CN
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HCNN HCNO HOCN HNCO NCO N2 AR
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C3H7 C3H8 CH2CHO CH3CHO HCO() H3O() E-""",
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C3H7 C3H8 CH2CHO CH3CHO HCO+ H3O+ E-""",
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reactions='all',
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transport='Mix',
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initial_state=state(temperature=300.0, pressure=OneAtm))
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@ -875,7 +875,7 @@ species(name=u'CH3CHO',
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rot_relax=2.0),
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note=u'L8/88')
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species(name=u'HCO()',
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species(name=u'HCO+',
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atoms='H:1 C:1 E:-1 O:1',
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thermo=(NASA([300.00, 1000.00],
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[ 3.74118800E+00, 3.34415170E-03, -1.23971210E-06,
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@ -890,7 +890,7 @@ species(name=u'HCO()',
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well_depth=498.0),
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note=u'SAND86')
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species(name=u'H3O()',
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species(name=u'H3O+',
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atoms='H:3 E:-1 O:1',
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thermo=(NASA([298.15, 1000.00],
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[ 2.49647716E+00, 5.72844920E-03, -1.83953281E-06,
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@ -2033,10 +2033,10 @@ reaction('HO2 + C3H7 => OH + C2H5 + CH2O', [2.410000e+13, 0.0, 0.0])
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reaction('CH3 + C3H7 <=> 2 C2H5', [1.927000e+13, -0.32, 0.0])
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# Reaction 326
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reaction('CH + O <=> HCO() + E-', [2.512000e+11, 0.0, 1701.24])
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reaction('CH + O <=> HCO+ + E-', [2.512000e+11, 0.0, 1701.24])
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# Reaction 327
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reaction('HCO() + H2O <=> CO + H3O()', [1.000000e+16, -0.0897, 0.0])
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reaction('HCO+ + H2O <=> CO + H3O+', [1.000000e+16, -0.0897, 0.0])
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# Reaction 328
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reaction('H3O() + E- <=> H2O + H', [1.440000e+17, 0.0, 0.0])
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reaction('H3O+ + E- <=> H2O + H', [1.440000e+17, 0.0, 0.0])
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@ -17,7 +17,7 @@ ideal_gas(name='gas',
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CH2CO HCCOH N NH NH2 NH3 NNH
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NO NO2 N2O HNO CN HCN H2CN
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HCNN HCNO HOCN HNCO NCO N2 AR
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C3H7 C3H8 CH2CHO CH3CHO HCO() H3O() E-""",
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C3H7 C3H8 CH2CHO CH3CHO HCO+ H3O+ E-""",
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reactions='all',
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transport='Mix',
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initial_state=state(temperature=300.0, pressure=OneAtm))
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@ -875,7 +875,7 @@ species(name=u'CH3CHO',
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rot_relax=2.0),
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note=u'L8/88')
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species(name=u'HCO()',
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species(name=u'HCO+',
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atoms='H:1 C:1 E:-1 O:1',
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thermo=(NASA([300.00, 1000.00],
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[ 3.74118800E+00, 3.34415170E-03, -1.23971210E-06,
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@ -890,7 +890,7 @@ species(name=u'HCO()',
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well_depth=498.0),
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note=u'SAND86')
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species(name=u'H3O()',
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species(name=u'H3O+',
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atoms='H:3 E:-1 O:1',
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thermo=(NASA([298.15, 1000.00],
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[ 2.49647716E+00, 5.72844920E-03, -1.83953281E-06,
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@ -2033,10 +2033,10 @@ reaction('HO2 + C3H7 => OH + C2H5 + CH2O', [2.410000e+13, 0.0, 0.0])
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reaction('CH3 + C3H7 <=> 2 C2H5', [1.927000e+13, -0.32, 0.0])
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# Reaction 326
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reaction('CH + O <=> HCO() + E-', [2.512000e+11, 0.0, 1701.24])
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reaction('CH + O <=> HCO+ + E-', [2.512000e+11, 0.0, 1701.24])
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# Reaction 327
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reaction('HCO() + H2O <=> CO + H3O()', [1.000000e+16, -0.0897, 0.0])
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reaction('HCO+ + H2O <=> CO + H3O+', [1.000000e+16, -0.0897, 0.0])
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# Reaction 328
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reaction('H3O() + E- <=> H2O + H', [1.440000e+17, 0.0, 0.0])
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reaction('H3O+ + E- <=> H2O + H', [1.440000e+17, 0.0, 0.0])
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@ -13,7 +13,7 @@ HCO CH2O CH2OH CH3O CH3OH C2H C2H2 C2H3
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C2H4 C2H5 C2H6 HCCO CH2CO HCCOH N NH
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NH2 NH3 NNH NO NO2 N2O HNO CN
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HCN H2CN HCNN HCNO HOCN HNCO NCO N2
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AR C3H7 C3H8 CH2CHO CH3CHO HCO() H3O() E-
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AR C3H7 C3H8 CH2CHO CH3CHO HCO+ H3O+ E-
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END
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!THERMO
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! Insert GRI-Mech thermodynamics here or use in default file
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@ -446,7 +446,7 @@ OH+C3H7<=>C2H5+CH2OH 2.410E+13 .000 .00
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HO2+C3H7<=>O2+C3H8 2.550E+10 0.255 -943.00
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HO2+C3H7=>OH+C2H5+CH2O 2.410E+13 .000 .00
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CH3+C3H7<=>2C2H5 1.927E+13 -0.320 .00
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CH+O<=>HCO()+E- 2.512E+11 0 1.70124E3
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HCO()+H2O<=>CO+H3O() 1.000E+16 -0.0897 0
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H3O()+E-<=>H2O+H 1.440E+17 0 0
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CH+O<=>HCO+ + E- 2.512E+11 0 1.70124E3
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HCO+ +H2O<=>CO+H3O+ 1.000E+16 -0.0897 0
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H3O+ +E-<=>H2O+H 1.440E+17 0 0
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END
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@ -219,11 +219,11 @@ E- SAND86E 1 G 200.000 6000.000 1000.000 1
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2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
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-7.45375000E+02-1.17246902E+01 2.50000000E+00 0.00000000E+00 0.00000000E+00 3
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0.00000000E+00 0.00000000E+00-7.45375000E+02-1.17246902E+01 4
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HCO() SAND86O 1H 1C 1E -1G 300.000 5000.000 1000.000 1
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HCO+ SAND86O 1H 1C 1E -1G 300.000 5000.000 1000.000 1
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2.47397360E+00 8.67155900E-03-1.00315000E-05 6.71705270E-09-1.78726740E-12 2
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9.91466080E+04 8.17571187E+00 3.74118800E+00 3.34415170E-03-1.23971210E-06 3
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2.11893880E-10-1.37041500E-14 9.88840780E+04 2.07861357E+00 4
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H3O() SAND86O 1H 3E -1 G 298.150 6000.000 1000.000 1
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H3O+ SAND86O 1H 3E -1 G 298.150 6000.000 1000.000 1
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3.79295270E+00-9.10854000E-04 1.16363549E-05-1.21364887E-08 4.26159663E-12 2
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7.07512401E+04 1.47156856E+00 2.49647716E+00 5.72844920E-03-1.83953281E-06 3
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2.73577439E-10-1.54093985E-14 7.09729113E+04 7.45850779E+00 4
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@ -108,6 +108,6 @@ NO2 2 200.000 3.500 0.000 0.000 1.000 ! *
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O 0 80.000 2.750 0.000 0.000 0.000
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O2 1 107.400 3.458 0.000 1.600 3.800
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OH 1 80.000 2.750 0.000 0.000 0.000
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H3O() 2 572.400 2.605 1.844 0.000 4.000 ! APPROX to H2O
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HCO() 1 498.000 3.590 0.000 0.000 0.000 ! APPROX to HCO
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H3O+ 2 572.400 2.605 1.844 0.000 4.000 ! APPROX to H2O
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HCO+ 1 498.000 3.590 0.000 0.000 0.000 ! APPROX to HCO
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E- 0 498.000 3.590 0.000 0.000 0.000 ! DUMMY
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