Speelman data run

0.org/E-

@@ -10,7 +10,7 @@ FoamFile
     version     2.0;
     format      ascii;
     class       volScalarField;
-    location    "1.00003";
+    location    "0.0431500000000225";
     object      E-;
 }
 // * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //

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])

constant/chemistryProperties

@@ -17,13 +17,13 @@ FoamFile
 
 chemistryType
 {
-    chemistrySolver   EulerImplicit;
+    chemistrySolver   ode;
     chemistryThermo   psi;
 }
 
 chemistry           on;
 
-initialChemicalTimeStep 1e-07;
+initialChemicalTimeStep 1e-10;
 
 EulerImplicitCoeffs
 {

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])

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

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

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

system/controlDict

@@ -23,21 +23,21 @@ startTime       0;
 
 stopAt          endTime; // nextWrite; // writeNow; // 
 
-endTime         1.5;
+endTime         0.1;
 
 deltaT          1.0e-6;
 
-writeControl    clockTime; // adjustableRunTime;
+writeControl    timeStep; // adjustableRunTime; // clockTime; // 
 
-writeInterval   3600; // 0.05; // 0.000078; //
+writeInterval   500; // 0.002; // 0.000078; //3600; // 
 
 purgeWrite      0;
 
-secondaryWriteControl    timeStep;
+// secondaryWriteControl    timeStep;
 
-secondaryWriteInterval   10;
+// secondaryWriteInterval   1;
 
-secondaryPurgeWrite      10;
+// secondaryPurgeWrite      10;
 
 writeFormat     ascii;
 

system/decomposeParDict

@@ -15,14 +15,14 @@ FoamFile
 }
 // * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
 
-numberOfSubdomains 24;
+numberOfSubdomains 6;
 
 // method         scotch;
 method         simple;
 
 simpleCoeffs
 {
-    n               ( 3 8 1 );
+    n               ( 1 6 1 );
     delta           0.001;
 }