correction for cantera error and wrong bc for neutral species

0.org/C2H3O+

@@ -0,0 +1,73 @@
+/*--------------------------------*- C++ -*----------------------------------*\
+| =========                 |                                                 |
+| \\      /  F ield         | OpenFOAM: The Open Source CFD Toolbox           |
+|  \\    /   O peration     | Version:  2.4.x                                 |
+|   \\  /    A nd           | Web:      www.OpenFOAM.org                      |
+|    \\/     M anipulation  |                                                 |
+\*---------------------------------------------------------------------------*/
+FoamFile
+{
+    version     2.0;
+    format      ascii;
+    class       volScalarField;
+    location    "1.00003";
+    object      C2H3O+;
+}
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+dimensions      [0 0 0 0 0 0 0];
+
+internalField   uniform 0;
+
+boundaryField
+{
+    nzLow
+    {
+        type            inletOutlet;
+        phi             phi.C2H3O+;
+        inletValue      uniform 0;
+        value           uniform 0;
+    }
+    nzUpp
+    {
+        type            inletOutlet;
+        phi             phi.C2H3O+;
+        inletValue      uniform 0;
+        value           uniform 0;
+    }
+    coLow
+    {
+        type            inletOutlet;
+        phi             phi.C2H3O+;
+        inletValue      uniform 0;
+        value           uniform 0;
+    }
+    coUpp
+    {
+        type            inletOutlet;
+        phi             phi.C2H3O+;
+        inletValue      uniform 0;
+        value           uniform 0;
+    }
+    outlet
+    {
+        type            inletOutlet;
+        inletValue      uniform 0;
+        value           uniform 0;
+    }
+    front
+    {
+        type            wedge;
+    }
+    back
+    {
+        type            wedge;
+    }
+    axis
+    {
+        type            empty;
+    }
+}
+
+
+// ************************************************************************* //

0.org/CH5O+

@@ -0,0 +1,73 @@
+/*--------------------------------*- C++ -*----------------------------------*\
+| =========                 |                                                 |
+| \\      /  F ield         | OpenFOAM: The Open Source CFD Toolbox           |
+|  \\    /   O peration     | Version:  2.4.x                                 |
+|   \\  /    A nd           | Web:      www.OpenFOAM.org                      |
+|    \\/     M anipulation  |                                                 |
+\*---------------------------------------------------------------------------*/
+FoamFile
+{
+    version     2.0;
+    format      ascii;
+    class       volScalarField;
+    location    "1.00003";
+    object      CH5O+;
+}
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+dimensions      [0 0 0 0 0 0 0];
+
+internalField   uniform 0;
+
+boundaryField
+{
+    nzLow
+    {
+        type            inletOutlet;
+        phi             phi.CH5O+;
+        inletValue      uniform 0;
+        value           uniform 0;
+    }
+    nzUpp
+    {
+        type            inletOutlet;
+        phi             phi.CH5O+;
+        inletValue      uniform 0;
+        value           uniform 0;
+    }
+    coLow
+    {
+        type            inletOutlet;
+        phi             phi.CH5O+;
+        inletValue      uniform 0;
+        value           uniform 0;
+    }
+    coUpp
+    {
+        type            inletOutlet;
+        phi             phi.CH5O+;
+        inletValue      uniform 0;
+        value           uniform 0;
+    }
+    outlet
+    {
+        type            inletOutlet;
+        inletValue      uniform 0;
+        value           uniform 0;
+    }
+    front
+    {
+        type            wedge;
+    }
+    back
+    {
+        type            wedge;
+    }
+    axis
+    {
+        type            empty;
+    }
+}
+
+
+// ************************************************************************* //

0.org/CHO2-

@@ -0,0 +1,73 @@
+/*--------------------------------*- C++ -*----------------------------------*\
+| =========                 |                                                 |
+| \\      /  F ield         | OpenFOAM: The Open Source CFD Toolbox           |
+|  \\    /   O peration     | Version:  2.4.x                                 |
+|   \\  /    A nd           | Web:      www.OpenFOAM.org                      |
+|    \\/     M anipulation  |                                                 |
+\*---------------------------------------------------------------------------*/
+FoamFile
+{
+    version     2.0;
+    format      ascii;
+    class       volScalarField;
+    location    "1.00003";
+    object      CHO2-;
+}
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+dimensions      [0 0 0 0 0 0 0];
+
+internalField   uniform 0;
+
+boundaryField
+{
+    nzLow
+    {
+        type            inletOutlet;
+        phi             phi.CHO2-;
+        inletValue      uniform 0;
+        value           uniform 0;
+    }
+    nzUpp
+    {
+        type            inletOutlet;
+        phi             phi.CHO2-;
+        inletValue      uniform 0;
+        value           uniform 0;
+    }
+    coLow
+    {
+        type            inletOutlet;
+        phi             phi.CHO2-;
+        inletValue      uniform 0;
+        value           uniform 0;
+    }
+    coUpp
+    {
+        type            inletOutlet;
+        phi             phi.CHO2-;
+        inletValue      uniform 0;
+        value           uniform 0;
+    }
+    outlet
+    {
+        type            inletOutlet;
+        inletValue      uniform 0;
+        value           uniform 0;
+    }
+    front
+    {
+        type            wedge;
+    }
+    back
+    {
+        type            wedge;
+    }
+    axis
+    {
+        type            empty;
+    }
+}
+
+
+// ************************************************************************* //

0.org/CHO3-

@@ -0,0 +1,73 @@
+/*--------------------------------*- C++ -*----------------------------------*\
+| =========                 |                                                 |
+| \\      /  F ield         | OpenFOAM: The Open Source CFD Toolbox           |
+|  \\    /   O peration     | Version:  2.4.x                                 |
+|   \\  /    A nd           | Web:      www.OpenFOAM.org                      |
+|    \\/     M anipulation  |                                                 |
+\*---------------------------------------------------------------------------*/
+FoamFile
+{
+    version     2.0;
+    format      ascii;
+    class       volScalarField;
+    location    "1.00003";
+    object      CHO3-;
+}
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+dimensions      [0 0 0 0 0 0 0];
+
+internalField   uniform 0;
+
+boundaryField
+{
+    nzLow
+    {
+        type            inletOutlet;
+        phi             phi.CHO3-;
+        inletValue      uniform 0;
+        value           uniform 0;
+    }
+    nzUpp
+    {
+        type            inletOutlet;
+        phi             phi.CHO3-;
+        inletValue      uniform 0;
+        value           uniform 0;
+    }
+    coLow
+    {
+        type            inletOutlet;
+        phi             phi.CHO3-;
+        inletValue      uniform 0;
+        value           uniform 0;
+    }
+    coUpp
+    {
+        type            inletOutlet;
+        phi             phi.CHO3-;
+        inletValue      uniform 0;
+        value           uniform 0;
+    }
+    outlet
+    {
+        type            inletOutlet;
+        inletValue      uniform 0;
+        value           uniform 0;
+    }
+    front
+    {
+        type            wedge;
+    }
+    back
+    {
+        type            wedge;
+    }
+    axis
+    {
+        type            empty;
+    }
+}
+
+
+// ************************************************************************* //

0.org/CO3-

@@ -0,0 +1,73 @@
+/*--------------------------------*- C++ -*----------------------------------*\
+| =========                 |                                                 |
+| \\      /  F ield         | OpenFOAM: The Open Source CFD Toolbox           |
+|  \\    /   O peration     | Version:  2.4.x                                 |
+|   \\  /    A nd           | Web:      www.OpenFOAM.org                      |
+|    \\/     M anipulation  |                                                 |
+\*---------------------------------------------------------------------------*/
+FoamFile
+{
+    version     2.0;
+    format      ascii;
+    class       volScalarField;
+    location    "1.00003";
+    object      CO3-;
+}
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+dimensions      [0 0 0 0 0 0 0];
+
+internalField   uniform 0;
+
+boundaryField
+{
+    nzLow
+    {
+        type            inletOutlet;
+        phi             phi.CO3-;
+        inletValue      uniform 0;
+        value           uniform 0;
+    }
+    nzUpp
+    {
+        type            inletOutlet;
+        phi             phi.CO3-;
+        inletValue      uniform 0;
+        value           uniform 0;
+    }
+    coLow
+    {
+        type            inletOutlet;
+        phi             phi.CO3-;
+        inletValue      uniform 0;
+        value           uniform 0;
+    }
+    coUpp
+    {
+        type            inletOutlet;
+        phi             phi.CO3-;
+        inletValue      uniform 0;
+        value           uniform 0;
+    }
+    outlet
+    {
+        type            inletOutlet;
+        inletValue      uniform 0;
+        value           uniform 0;
+    }
+    front
+    {
+        type            wedge;
+    }
+    back
+    {
+        type            wedge;
+    }
+    axis
+    {
+        type            empty;
+    }
+}
+
+
+// ************************************************************************* //

0.org/E-

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

0.org/O-

@@ -0,0 +1,73 @@
+/*--------------------------------*- C++ -*----------------------------------*\
+| =========                 |                                                 |
+| \\      /  F ield         | OpenFOAM: The Open Source CFD Toolbox           |
+|  \\    /   O peration     | Version:  2.4.x                                 |
+|   \\  /    A nd           | Web:      www.OpenFOAM.org                      |
+|    \\/     M anipulation  |                                                 |
+\*---------------------------------------------------------------------------*/
+FoamFile
+{
+    version     2.0;
+    format      ascii;
+    class       volScalarField;
+    location    "1.00003";
+    object      O-;
+}
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+dimensions      [0 0 0 0 0 0 0];
+
+internalField   uniform 0;
+
+boundaryField
+{
+    nzLow
+    {
+        type            inletOutlet;
+        phi             phi.O-;
+        inletValue      uniform 0;
+        value           uniform 0;
+    }
+    nzUpp
+    {
+        type            inletOutlet;
+        phi             phi.O-;
+        inletValue      uniform 0;
+        value           uniform 0;
+    }
+    coLow
+    {
+        type            inletOutlet;
+        phi             phi.O-;
+        inletValue      uniform 0;
+        value           uniform 0;
+    }
+    coUpp
+    {
+        type            inletOutlet;
+        phi             phi.O-;
+        inletValue      uniform 0;
+        value           uniform 0;
+    }
+    outlet
+    {
+        type            inletOutlet;
+        inletValue      uniform 0;
+        value           uniform 0;
+    }
+    front
+    {
+        type            wedge;
+    }
+    back
+    {
+        type            wedge;
+    }
+    axis
+    {
+        type            empty;
+    }
+}
+
+
+// ************************************************************************* //

0.org/O2-

@@ -0,0 +1,73 @@
+/*--------------------------------*- C++ -*----------------------------------*\
+| =========                 |                                                 |
+| \\      /  F ield         | OpenFOAM: The Open Source CFD Toolbox           |
+|  \\    /   O peration     | Version:  2.4.x                                 |
+|   \\  /    A nd           | Web:      www.OpenFOAM.org                      |
+|    \\/     M anipulation  |                                                 |
+\*---------------------------------------------------------------------------*/
+FoamFile
+{
+    version     2.0;
+    format      ascii;
+    class       volScalarField;
+    location    "1.00003";
+    object      O2-;
+}
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+dimensions      [0 0 0 0 0 0 0];
+
+internalField   uniform 0;
+
+boundaryField
+{
+    nzLow
+    {
+        type            inletOutlet;
+        phi             phi.O2-;
+        inletValue      uniform 0;
+        value           uniform 0;
+    }
+    nzUpp
+    {
+        type            inletOutlet;
+        phi             phi.O2-;
+        inletValue      uniform 0;
+        value           uniform 0;
+    }
+    coLow
+    {
+        type            inletOutlet;
+        phi             phi.O2-;
+        inletValue      uniform 0;
+        value           uniform 0;
+    }
+    coUpp
+    {
+        type            inletOutlet;
+        phi             phi.O2-;
+        inletValue      uniform 0;
+        value           uniform 0;
+    }
+    outlet
+    {
+        type            inletOutlet;
+        inletValue      uniform 0;
+        value           uniform 0;
+    }
+    front
+    {
+        type            wedge;
+    }
+    back
+    {
+        type            wedge;
+    }
+    axis
+    {
+        type            empty;
+    }
+}
+
+
+// ************************************************************************* //

0.org/OH-

@@ -0,0 +1,73 @@
+/*--------------------------------*- C++ -*----------------------------------*\
+| =========                 |                                                 |
+| \\      /  F ield         | OpenFOAM: The Open Source CFD Toolbox           |
+|  \\    /   O peration     | Version:  2.4.x                                 |
+|   \\  /    A nd           | Web:      www.OpenFOAM.org                      |
+|    \\/     M anipulation  |                                                 |
+\*---------------------------------------------------------------------------*/
+FoamFile
+{
+    version     2.0;
+    format      ascii;
+    class       volScalarField;
+    location    "1.00003";
+    object      OH-;
+}
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+dimensions      [0 0 0 0 0 0 0];
+
+internalField   uniform 0;
+
+boundaryField
+{
+    nzLow
+    {
+        type            inletOutlet;
+        phi             phi.OH-;
+        inletValue      uniform 0;
+        value           uniform 0;
+    }
+    nzUpp
+    {
+        type            inletOutlet;
+        phi             phi.OH-;
+        inletValue      uniform 0;
+        value           uniform 0;
+    }
+    coLow
+    {
+        type            inletOutlet;
+        phi             phi.OH-;
+        inletValue      uniform 0;
+        value           uniform 0;
+    }
+    coUpp
+    {
+        type            inletOutlet;
+        phi             phi.OH-;
+        inletValue      uniform 0;
+        value           uniform 0;
+    }
+    outlet
+    {
+        type            inletOutlet;
+        inletValue      uniform 0;
+        value           uniform 0;
+    }
+    front
+    {
+        type            wedge;
+    }
+    back
+    {
+        type            wedge;
+    }
+    axis
+    {
+        type            empty;
+    }
+}
+
+
+// ************************************************************************* //

cantera-transport.cti

@@ -17,7 +17,9 @@ 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-
+                     C2H3O+  CH5O+   O2-     OH-     CO3-    CHO2-   O-
+                     CH3CO   CHO3-""",
           reactions='all',
           transport='Mix',
           initial_state=state(temperature=300.0, pressure=OneAtm))
@@ -922,6 +924,145 @@ species(name=u'E-',
                                 well_depth=498.0),
         note=u'SAND86')
 
+species(name=u'C2H3O+',
+        atoms='H:3 C:2 E:-1 O:1',
+        thermo=(NASA([200.00, 1000.00],
+                     [ 4.03587050E+00,  8.77294870E-04,  3.07100100E-05,
+                      -3.92475650E-08,  1.52968690E-11,  7.78648320E+04,
+                       7.86176820E+00]),
+                NASA([1000.00, 6000.00],
+                     [ 5.31371650E+00,  9.17377930E-03, -3.32203860E-06,
+                       5.39474560E-10, -3.24523680E-14,  7.69018650E+04,
+                      -1.67575580E+00])),
+        transport=gas_transport(geom='nonlinear',
+                                diam=4.162,
+                                well_depth=224.7,
+                                rot_relax=1.0))
+
+species(name=u'CH5O+',
+        atoms='H:5 C:1 E:-1 O:1',
+        thermo=(NASA([300.00, 1000.00],
+                     [ 2.66011500E+00,  7.34150800E-03,  7.17005000E-06,
+                      -8.79319400E-09,  2.39057000E-12,  6.93354670E+04,
+                       1.12326310E+01]),
+                NASA([1000.00, 5000.00],
+                     [ 4.02906100E+00,  9.37659300E-03, -3.05025400E-06,
+                       4.35879300E-10, -2.22472300E-14,  6.85310370E+04,
+                       2.37819500E+00])),
+        transport=gas_transport(geom='nonlinear',
+                                diam=3.69,
+                                well_depth=417.0,
+                                dipole=1.7,
+                                rot_relax=2.0))
+
+species(name=u'O2-',
+        atoms='E:1 O:2',
+        thermo=(NASA([298.15, 2008.71],
+                     [ 3.10217180E+00,  2.79808750E-03, -2.26511260E-06,
+                       8.69165170E-10, -1.27218840E-13, -6.80747930E+03,
+                       6.76090200E+00]),
+                NASA([2008.71, 6000.00],
+                     [ 4.25928670E+00,  2.24680720E-04, -5.13979550E-08,
+                       7.35459780E-12, -3.85586520E-16, -7.24262520E+03,
+                       4.75996970E-01])),
+        transport=gas_transport(geom='linear',
+                                diam=3.458,
+                                well_depth=107.4,
+                                polar=1.6,
+                                rot_relax=3.8))
+
+species(name=u'OH-',
+        atoms='H:1 E:1 O:1',
+        thermo=(NASA([298.15, 1000.00],
+                     [ 3.43279956E+00,  6.19656310E-04, -1.89930992E-06,
+                       2.37365946E-09, -8.55103755E-13, -1.82613086E+04,
+                       1.06053670E+00]),
+                NASA([1000.00, 6000.00],
+                     [ 2.83405701E+00,  1.07058023E-03, -2.62459398E-07,
+                       3.08376435E-11, -1.31383862E-15, -1.80186974E+04,
+                       4.49464762E+00])),
+        transport=gas_transport(geom='linear',
+                                diam=2.75,
+                                well_depth=80.0),
+        note=u'L3/93')
+
+species(name=u'CO3-',
+        atoms='C:1 E:1 O:3',
+        thermo=(NASA([150.00, 339.08],
+                     [ 4.90333500E+00, -1.69939060E-02,  1.02391140E-04,
+                      -1.63537310E-07,  8.82057840E-11, -7.58988410E+04,
+                       3.41190540E+00]),
+                NASA([339.08, 3500.00],
+                     [ 9.40855560E-01,  1.90453720E-02, -1.70140370E-05,
+                       7.08746220E-09, -1.13505000E-12, -7.55591460E+04,
+                       1.92203080E+01])),
+        transport=gas_transport(geom='nonlinear',
+                                diam=3.97,
+                                well_depth=436.0,
+                                rot_relax=2.0))
+
+species(name=u'CHO2-',
+        atoms='H:1 C:1 E:1 O:2',
+        thermo=(NASA([298.15, 1000.00],
+                     [ 3.48845650E+00, -2.91890924E-04,  2.01968637E-05,
+                      -2.37910014E-08,  8.54664245E-12, -5.79368089E+04,
+                       8.87310001E+00]),
+                NASA([1000.00, 6000.00],
+                     [ 4.64053354E+00,  5.14243825E-03, -1.93660556E-06,
+                       3.22416463E-10, -1.97122674E-14, -5.87433109E+04,
+                       6.51021976E-01])),
+        transport=gas_transport(geom='nonlinear',
+                                diam=3.763,
+                                well_depth=244.0,
+                                polar=2.65,
+                                rot_relax=2.1),
+        note=u'FormyloxyT01/07')
+
+species(name=u'O-',
+        atoms='E:1 O:1',
+        thermo=(NASA([298.15, 1000.00],
+                     [ 2.90805921E+00, -1.69804907E-03,  2.98069956E-06,
+                      -2.43835127E-09,  7.61229313E-13,  1.14138341E+04,
+                       2.80339097E+00]),
+                NASA([1000.00, 6000.00],
+                     [ 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',
+                                diam=2.75,
+                                well_depth=80.0),
+        note=u'RUS89')
+
+species(name=u'CH3CO',
+        atoms='H:3 C:2 O:1',
+        thermo=(NASA([200.00, 1000.00],
+                     [ 4.03587050E+00,  8.77294870E-04,  3.07100100E-05,
+                      -3.92475650E-08,  1.52968690E-11, -2.68207380E+03,
+                       7.86176820E+00]),
+                NASA([1000.00, 6000.00],
+                     [ 5.31371650E+00,  9.17377930E-03, -3.32203860E-06,
+                       5.39474560E-10, -3.24523680E-14, -3.64504140E+03,
+                      -1.67575580E+00])),
+        transport=gas_transport(geom='nonlinear',
+                                diam=3.97,
+                                well_depth=436.0,
+                                rot_relax=2.0))
+
+species(name=u'CHO3-',
+        atoms='H:1 C:1 E:1 O:3',
+        thermo=(NASA([150.00, 244.14],
+                     [ 8.87177390E+00, -1.00012500E-01,  7.37935750E-04,
+                      -2.23146170E-06,  2.62892210E-09, -9.11940140E+04,
+                      -7.96409940E+00]),
+                NASA([244.14, 3500.50],
+                     [ 8.58985530E-01,  2.24174300E-02, -1.90572650E-05,
+                       7.92866500E-09, -1.30687420E-12, -9.07472700E+04,
+                       2.02318330E+01])),
+        transport=gas_transport(geom='nonlinear',
+                                diam=3.97,
+                                well_depth=436.0,
+                                rot_relax=2.0))
+
 #-------------------------------------------------------------------------------
 # Reaction data
 #-------------------------------------------------------------------------------
@@ -2033,10 +2174,200 @@ 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-', [2.510000e+11, 0.0, 1700.0])
 
 # Reaction 327
-reaction('HCO+ + H2O <=> CO + H3O+', [1.000000e+16, -0.0897, 0.0])
+reaction('HCO+ + E- <=> CO + H', [7.400000e+18, -0.68, 0.0])
 
 # Reaction 328
-reaction('H3O+ + E- <=> H2O + H', [1.440000e+17, 0.0, 0.0])
+reaction('HCO+ + H2O <=> H3O+ + CO', [1.510000e+15, 0.0, 0.0])
+
+# Reaction 329
+reaction('H3O+ + E- <=> H2O + H', [2.290000e+18, -0.5, 0.0])
+
+# Reaction 330
+reaction('H3O+ + E- <=> OH + H + H', [7.950000e+21, -1.37, 0.0])
+
+# Reaction 331
+reaction('H3O+ + E- <=> H2 + OH', [1.250000e+19, -0.5, 0.0])
+
+# Reaction 332
+reaction('H3O+ + E- <=> O + H2 + H', [6.000000e+17, -0.3, 0.0])
+
+# Reaction 333
+reaction('H3O+ + C <=> HCO+ + H2', [6.020000e+12, 0.0, 0.0])
+
+# Reaction 334
+reaction('HCO+ + CH2CO <=> C2H3O+ + CO', [1.260000e+15, -0.05, 0.0])
+
+# Reaction 335
+reaction('HCO+ + CH3 <=> C2H3O+ + H', [7.760000e+14, -0.01, 0.0])
+
+# Reaction 336
+reaction('C2H3O+ + E- <=> CH2CO + H', [2.290000e+18, -0.5, 0.0])
+
+# Reaction 337
+reaction('H3O+ + CH2CO <=> C2H3O+ + H2O', [1.200000e+15, 0.0, 0.0])
+
+# Reaction 338
+reaction('C2H3O+ + E- <=> CO + CH3', [2.400000e+17, -0.05, 0.0])
+
+# Reaction 339
+reaction('C2H3O+ + O <=> HCO+ + CH2O', [2.000000e+14, 0.0, 0.0])
+
+# Reaction 340
+reaction('HCO+ + CH3OH <=> CH5O+ + CO', [8.710000e+14, -0.06, 0.0])
+
+# Reaction 341
+reaction('H3O+ + CH3OH <=> CH5O+ + H2O', [1.510000e+15, 0.0, 0.0])
+
+# Reaction 342
+reaction('CH5O+ + E- <=> CH3OH + H', [2.400000e+17, -0.05, 0.0])
+
+# Reaction 343
+reaction('CH5O+ + CH2CO <=> C2H3O+ + CH3OH', [1.490000e+15, -0.08, -83.652])
+
+# Reaction 344
+reaction('O2- + H2 <=> H2O2 + E-', [6.020000e+14, 0.0, 0.0])
+
+# Reaction 345
+reaction('O2- + H <=> HO2 + E-', [7.230000e+14, 0.0, 0.0])
+
+# Reaction 346
+reaction('O2- + OH <=> OH- + O2', [6.020000e+13, 0.0, 0.0])
+
+# Reaction 347
+reaction('O2- + H <=> OH- + O', [1.080000e+15, 0.0, 0.0])
+
+# Reaction 348
+reaction('OH- + O <=> HO2 + E-', [1.200000e+14, 0.0, 0.0])
+
+# Reaction 349
+reaction('OH- + H <=> H2O + E-', [1.080000e+15, 0.0, 0.0])
+
+# Reaction 350
+reaction('OH- + C <=> HCO + E-', [3.000000e+14, 0.0, 0.0])
+
+# Reaction 351
+reaction('OH- + CH <=> CH2O + E-', [3.000000e+14, 0.0, 0.0])
+
+# Reaction 352
+reaction('OH- + CH3 <=> CH3OH + E-', [6.020000e+14, 0.0, 0.0])
+
+# Reaction 353
+reaction('CO3- + H <=> OH- + CO2', [1.020000e+14, 0.0, 0.0])
+
+# Reaction 354
+reaction('CO3- + O <=> O2- + CO2', [4.600000e+13, 0.0, 0.0])
+
+# Reaction 355
+reaction('CHO2- + H <=> CO2 + H2 + E-', [1.160000e+14, 0.0, 0.0])
+
+# Reaction 356
+reaction('OH- + HCO <=> CHO2- + H', [2.960000e+15, -0.14, -105.16])
+
+# Reaction 357
+reaction('O- + C <=> CO + E-', [3.010000e+14, 0.0, 0.0])
+
+# Reaction 358
+reaction('O- + H2 <=> OH- + H', [1.990000e+13, 0.0, 0.0])
+
+# Reaction 359
+reaction('O- + CH4 <=> OH- + CH3', [6.020000e+13, 0.0, 0.0])
+
+# Reaction 360
+reaction('O- + H2O <=> OH- + OH', [8.430000e+14, 0.0, 0.0])
+
+# Reaction 361
+reaction('O- + CH2O <=> OH- + HCO', [5.600000e+14, 0.0, 0.0])
+
+# Reaction 362
+reaction('O- + CH2O <=> CHO2- + H', [1.310000e+15, 0.0, 0.0])
+
+# Reaction 363
+reaction('O- + C2H6 <=> C2H5 + OH-', [6.130000e+15, -0.5, 0.0])
+
+# Reaction 364
+reaction('O- + H <=> OH + E-', [3.010000e+14, 0.0, 0.0])
+
+# Reaction 365
+reaction('O- + H2 <=> H2O + E-', [4.220000e+14, 0.0, 0.0])
+
+# Reaction 366
+reaction('O- + CH <=> HCO + E-', [3.010000e+14, 0.0, 0.0])
+
+# Reaction 367
+reaction('O- + CH2 <=> CH2O + E-', [3.010000e+14, 0.0, 0.0])
+
+# Reaction 368
+reaction('O- + CO <=> CO2 + E-', [3.910000e+14, 0.0, 0.0])
+
+# Reaction 369
+reaction('O- + O <=> O2 + E-', [8.430000e+13, 0.0, 0.0])
+
+# Reaction 370
+reaction('O- + C2H2 <=> CH2CO + E-', [7.230000e+14, 0.0, 0.0])
+
+# Reaction 371
+reaction('O- + H2O <=> H2O2 + E-', [3.610000e+11, 0.0, 0.0])
+
+# Reaction 372
+reaction('O2- + O <=> O- + O2', [1.990000e+14, 0.0, 0.0])
+
+# Reaction 373
+reaction('O2- + C2H3O+ <=> O2 + CH3CO', [2.090000e+18, -0.5, 0.0])
+
+# Reaction 374
+reaction('O2- + C2H3O+ <=> O2 + CH2CO + H', [1.000000e+18, 0.0, 0.0])
+
+# Reaction 375
+reaction('O2- + CH5O+ <=> O2 + CH3 + H2O', [1.000000e+18, 0.0, 0.0])
+
+# Reaction 376
+reaction('O- + C2H3O+ <=> O + CH3CO', [2.090000e+18, -0.5, 0.0])
+
+# Reaction 377
+reaction('O- + C2H3O+ <=> O + CH2CO + H', [1.000000e+18, 0.0, 0.0])
+
+# Reaction 378
+reaction('O- + C2H3O+ <=> O + CH2CHO', [1.000000e+18, 0.0, 0.0])
+
+# Reaction 379
+reaction('O- + CH5O+ <=> O + CH3 + H2O', [1.000000e+18, 0.0, 0.0])
+
+# Reaction 380
+reaction('CHO3- + C2H3O+ <=> CH3CO + CO2 + OH', [2.000000e+18, 0.0, 0.0])
+
+# Reaction 381
+reaction('CHO3- + CH5O+ <=> CH3OH + H2O + CO2', [2.000000e+18, 0.0, 0.0])
+
+# Reaction 382
+reaction('O2 + E- + O <=> O2- + O', [3.630000e+16, 0.0, 0.0])
+
+# Reaction 383
+reaction('O2 + E- + O2 <=> O2- + O2', [1.520000e+21, -1.0, 1193.0])
+
+# Reaction 384
+reaction('O2 + E- + H2O <=> O2- + H2O', [5.080000e+18, 0.0, 0.0])
+
+# Reaction 385
+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')
+
+# Reaction 387
+reaction('OH- + CO2 + O2 <=> CHO3- + O2', [2.760000e+20, 0.0, 0.0])
+
+# Reaction 388
+reaction('OH- + CO2 + H2O <=> CHO3- + H2O', [1.100000e+21, 0.0, 0.0])
+
+# Reaction 389
+reaction('E- + O + O2 <=> O- + O2', [3.630000e+16, 0.0, 0.0])
+
+# Reaction 390
+reaction('E- + O + O <=> O- + O', [3.020000e+17, 0.0, 0.0])
+
+# Reaction 391
+reaction('O- + CO2 + O2 <=> CO3- + O2', [1.120000e+20, 0.0, 0.0])

constant/chemistryProperties

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

constant/gri/grimech30.cti

@@ -17,7 +17,9 @@ 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-
+                     C2H3O+  CH5O+   O2-     OH-     CO3-    CHO2-   O-
+                     CH3CO   CHO3-""",
           reactions='all',
           transport='Mix',
           initial_state=state(temperature=300.0, pressure=OneAtm))
@@ -922,6 +924,145 @@ species(name=u'E-',
                                 well_depth=498.0),
         note=u'SAND86')
 
+species(name=u'C2H3O+',
+        atoms='H:3 C:2 E:-1 O:1',
+        thermo=(NASA([200.00, 1000.00],
+                     [ 4.03587050E+00,  8.77294870E-04,  3.07100100E-05,
+                      -3.92475650E-08,  1.52968690E-11,  7.78648320E+04,
+                       7.86176820E+00]),
+                NASA([1000.00, 6000.00],
+                     [ 5.31371650E+00,  9.17377930E-03, -3.32203860E-06,
+                       5.39474560E-10, -3.24523680E-14,  7.69018650E+04,
+                      -1.67575580E+00])),
+        transport=gas_transport(geom='nonlinear',
+                                diam=4.162,
+                                well_depth=224.7,
+                                rot_relax=1.0))
+
+species(name=u'CH5O+',
+        atoms='H:5 C:1 E:-1 O:1',
+        thermo=(NASA([300.00, 1000.00],
+                     [ 2.66011500E+00,  7.34150800E-03,  7.17005000E-06,
+                      -8.79319400E-09,  2.39057000E-12,  6.93354670E+04,
+                       1.12326310E+01]),
+                NASA([1000.00, 5000.00],
+                     [ 4.02906100E+00,  9.37659300E-03, -3.05025400E-06,
+                       4.35879300E-10, -2.22472300E-14,  6.85310370E+04,
+                       2.37819500E+00])),
+        transport=gas_transport(geom='nonlinear',
+                                diam=3.69,
+                                well_depth=417.0,
+                                dipole=1.7,
+                                rot_relax=2.0))
+
+species(name=u'O2-',
+        atoms='E:1 O:2',
+        thermo=(NASA([298.15, 2008.71],
+                     [ 3.10217180E+00,  2.79808750E-03, -2.26511260E-06,
+                       8.69165170E-10, -1.27218840E-13, -6.80747930E+03,
+                       6.76090200E+00]),
+                NASA([2008.71, 6000.00],
+                     [ 4.25928670E+00,  2.24680720E-04, -5.13979550E-08,
+                       7.35459780E-12, -3.85586520E-16, -7.24262520E+03,
+                       4.75996970E-01])),
+        transport=gas_transport(geom='linear',
+                                diam=3.458,
+                                well_depth=107.4,
+                                polar=1.6,
+                                rot_relax=3.8))
+
+species(name=u'OH-',
+        atoms='H:1 E:1 O:1',
+        thermo=(NASA([298.15, 1000.00],
+                     [ 3.43279956E+00,  6.19656310E-04, -1.89930992E-06,
+                       2.37365946E-09, -8.55103755E-13, -1.82613086E+04,
+                       1.06053670E+00]),
+                NASA([1000.00, 6000.00],
+                     [ 2.83405701E+00,  1.07058023E-03, -2.62459398E-07,
+                       3.08376435E-11, -1.31383862E-15, -1.80186974E+04,
+                       4.49464762E+00])),
+        transport=gas_transport(geom='linear',
+                                diam=2.75,
+                                well_depth=80.0),
+        note=u'L3/93')
+
+species(name=u'CO3-',
+        atoms='C:1 E:1 O:3',
+        thermo=(NASA([150.00, 339.08],
+                     [ 4.90333500E+00, -1.69939060E-02,  1.02391140E-04,
+                      -1.63537310E-07,  8.82057840E-11, -7.58988410E+04,
+                       3.41190540E+00]),
+                NASA([339.08, 3500.00],
+                     [ 9.40855560E-01,  1.90453720E-02, -1.70140370E-05,
+                       7.08746220E-09, -1.13505000E-12, -7.55591460E+04,
+                       1.92203080E+01])),
+        transport=gas_transport(geom='nonlinear',
+                                diam=3.97,
+                                well_depth=436.0,
+                                rot_relax=2.0))
+
+species(name=u'CHO2-',
+        atoms='H:1 C:1 E:1 O:2',
+        thermo=(NASA([298.15, 1000.00],
+                     [ 3.48845650E+00, -2.91890924E-04,  2.01968637E-05,
+                      -2.37910014E-08,  8.54664245E-12, -5.79368089E+04,
+                       8.87310001E+00]),
+                NASA([1000.00, 6000.00],
+                     [ 4.64053354E+00,  5.14243825E-03, -1.93660556E-06,
+                       3.22416463E-10, -1.97122674E-14, -5.87433109E+04,
+                       6.51021976E-01])),
+        transport=gas_transport(geom='nonlinear',
+                                diam=3.763,
+                                well_depth=244.0,
+                                polar=2.65,
+                                rot_relax=2.1),
+        note=u'FormyloxyT01/07')
+
+species(name=u'O-',
+        atoms='E:1 O:1',
+        thermo=(NASA([298.15, 1000.00],
+                     [ 2.90805921E+00, -1.69804907E-03,  2.98069956E-06,
+                      -2.43835127E-09,  7.61229313E-13,  1.14138341E+04,
+                       2.80339097E+00]),
+                NASA([1000.00, 6000.00],
+                     [ 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',
+                                diam=2.75,
+                                well_depth=80.0),
+        note=u'RUS89')
+
+species(name=u'CH3CO',
+        atoms='H:3 C:2 O:1',
+        thermo=(NASA([200.00, 1000.00],
+                     [ 4.03587050E+00,  8.77294870E-04,  3.07100100E-05,
+                      -3.92475650E-08,  1.52968690E-11, -2.68207380E+03,
+                       7.86176820E+00]),
+                NASA([1000.00, 6000.00],
+                     [ 5.31371650E+00,  9.17377930E-03, -3.32203860E-06,
+                       5.39474560E-10, -3.24523680E-14, -3.64504140E+03,
+                      -1.67575580E+00])),
+        transport=gas_transport(geom='nonlinear',
+                                diam=3.97,
+                                well_depth=436.0,
+                                rot_relax=2.0))
+
+species(name=u'CHO3-',
+        atoms='H:1 C:1 E:1 O:3',
+        thermo=(NASA([150.00, 244.14],
+                     [ 8.87177390E+00, -1.00012500E-01,  7.37935750E-04,
+                      -2.23146170E-06,  2.62892210E-09, -9.11940140E+04,
+                      -7.96409940E+00]),
+                NASA([244.14, 3500.50],
+                     [ 8.58985530E-01,  2.24174300E-02, -1.90572650E-05,
+                       7.92866500E-09, -1.30687420E-12, -9.07472700E+04,
+                       2.02318330E+01])),
+        transport=gas_transport(geom='nonlinear',
+                                diam=3.97,
+                                well_depth=436.0,
+                                rot_relax=2.0))
+
 #-------------------------------------------------------------------------------
 # Reaction data
 #-------------------------------------------------------------------------------
@@ -2033,10 +2174,200 @@ 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-', [2.510000e+11, 0.0, 1700.0])
 
 # Reaction 327
-reaction('HCO+ + H2O <=> CO + H3O+', [1.000000e+16, -0.0897, 0.0])
+reaction('HCO+ + E- <=> CO + H', [7.400000e+18, -0.68, 0.0])
 
 # Reaction 328
-reaction('H3O+ + E- <=> H2O + H', [1.440000e+17, 0.0, 0.0])
+reaction('HCO+ + H2O <=> H3O+ + CO', [1.510000e+15, 0.0, 0.0])
+
+# Reaction 329
+reaction('H3O+ + E- <=> H2O + H', [2.290000e+18, -0.5, 0.0])
+
+# Reaction 330
+reaction('H3O+ + E- <=> OH + H + H', [7.950000e+21, -1.37, 0.0])
+
+# Reaction 331
+reaction('H3O+ + E- <=> H2 + OH', [1.250000e+19, -0.5, 0.0])
+
+# Reaction 332
+reaction('H3O+ + E- <=> O + H2 + H', [6.000000e+17, -0.3, 0.0])
+
+# Reaction 333
+reaction('H3O+ + C <=> HCO+ + H2', [6.020000e+12, 0.0, 0.0])
+
+# Reaction 334
+reaction('HCO+ + CH2CO <=> C2H3O+ + CO', [1.260000e+15, -0.05, 0.0])
+
+# Reaction 335
+reaction('HCO+ + CH3 <=> C2H3O+ + H', [7.760000e+14, -0.01, 0.0])
+
+# Reaction 336
+reaction('C2H3O+ + E- <=> CH2CO + H', [2.290000e+18, -0.5, 0.0])
+
+# Reaction 337
+reaction('H3O+ + CH2CO <=> C2H3O+ + H2O', [1.200000e+15, 0.0, 0.0])
+
+# Reaction 338
+reaction('C2H3O+ + E- <=> CO + CH3', [2.400000e+17, -0.05, 0.0])
+
+# Reaction 339
+reaction('C2H3O+ + O <=> HCO+ + CH2O', [2.000000e+14, 0.0, 0.0])
+
+# Reaction 340
+reaction('HCO+ + CH3OH <=> CH5O+ + CO', [8.710000e+14, -0.06, 0.0])
+
+# Reaction 341
+reaction('H3O+ + CH3OH <=> CH5O+ + H2O', [1.510000e+15, 0.0, 0.0])
+
+# Reaction 342
+reaction('CH5O+ + E- <=> CH3OH + H', [2.400000e+17, -0.05, 0.0])
+
+# Reaction 343
+reaction('CH5O+ + CH2CO <=> C2H3O+ + CH3OH', [1.490000e+15, -0.08, -83.652])
+
+# Reaction 344
+reaction('O2- + H2 <=> H2O2 + E-', [6.020000e+14, 0.0, 0.0])
+
+# Reaction 345
+reaction('O2- + H <=> HO2 + E-', [7.230000e+14, 0.0, 0.0])
+
+# Reaction 346
+reaction('O2- + OH <=> OH- + O2', [6.020000e+13, 0.0, 0.0])
+
+# Reaction 347
+reaction('O2- + H <=> OH- + O', [1.080000e+15, 0.0, 0.0])
+
+# Reaction 348
+reaction('OH- + O <=> HO2 + E-', [1.200000e+14, 0.0, 0.0])
+
+# Reaction 349
+reaction('OH- + H <=> H2O + E-', [1.080000e+15, 0.0, 0.0])
+
+# Reaction 350
+reaction('OH- + C <=> HCO + E-', [3.000000e+14, 0.0, 0.0])
+
+# Reaction 351
+reaction('OH- + CH <=> CH2O + E-', [3.000000e+14, 0.0, 0.0])
+
+# Reaction 352
+reaction('OH- + CH3 <=> CH3OH + E-', [6.020000e+14, 0.0, 0.0])
+
+# Reaction 353
+reaction('CO3- + H <=> OH- + CO2', [1.020000e+14, 0.0, 0.0])
+
+# Reaction 354
+reaction('CO3- + O <=> O2- + CO2', [4.600000e+13, 0.0, 0.0])
+
+# Reaction 355
+reaction('CHO2- + H <=> CO2 + H2 + E-', [1.160000e+14, 0.0, 0.0])
+
+# Reaction 356
+reaction('OH- + HCO <=> CHO2- + H', [2.960000e+15, -0.14, -105.16])
+
+# Reaction 357
+reaction('O- + C <=> CO + E-', [3.010000e+14, 0.0, 0.0])
+
+# Reaction 358
+reaction('O- + H2 <=> OH- + H', [1.990000e+13, 0.0, 0.0])
+
+# Reaction 359
+reaction('O- + CH4 <=> OH- + CH3', [6.020000e+13, 0.0, 0.0])
+
+# Reaction 360
+reaction('O- + H2O <=> OH- + OH', [8.430000e+14, 0.0, 0.0])
+
+# Reaction 361
+reaction('O- + CH2O <=> OH- + HCO', [5.600000e+14, 0.0, 0.0])
+
+# Reaction 362
+reaction('O- + CH2O <=> CHO2- + H', [1.310000e+15, 0.0, 0.0])
+
+# Reaction 363
+reaction('O- + C2H6 <=> C2H5 + OH-', [6.130000e+15, -0.5, 0.0])
+
+# Reaction 364
+reaction('O- + H <=> OH + E-', [3.010000e+14, 0.0, 0.0])
+
+# Reaction 365
+reaction('O- + H2 <=> H2O + E-', [4.220000e+14, 0.0, 0.0])
+
+# Reaction 366
+reaction('O- + CH <=> HCO + E-', [3.010000e+14, 0.0, 0.0])
+
+# Reaction 367
+reaction('O- + CH2 <=> CH2O + E-', [3.010000e+14, 0.0, 0.0])
+
+# Reaction 368
+reaction('O- + CO <=> CO2 + E-', [3.910000e+14, 0.0, 0.0])
+
+# Reaction 369
+reaction('O- + O <=> O2 + E-', [8.430000e+13, 0.0, 0.0])
+
+# Reaction 370
+reaction('O- + C2H2 <=> CH2CO + E-', [7.230000e+14, 0.0, 0.0])
+
+# Reaction 371
+reaction('O- + H2O <=> H2O2 + E-', [3.610000e+11, 0.0, 0.0])
+
+# Reaction 372
+reaction('O2- + O <=> O- + O2', [1.990000e+14, 0.0, 0.0])
+
+# Reaction 373
+reaction('O2- + C2H3O+ <=> O2 + CH3CO', [2.090000e+18, -0.5, 0.0])
+
+# Reaction 374
+reaction('O2- + C2H3O+ <=> O2 + CH2CO + H', [1.000000e+18, 0.0, 0.0])
+
+# Reaction 375
+reaction('O2- + CH5O+ <=> O2 + CH3 + H2O', [1.000000e+18, 0.0, 0.0])
+
+# Reaction 376
+reaction('O- + C2H3O+ <=> O + CH3CO', [2.090000e+18, -0.5, 0.0])
+
+# Reaction 377
+reaction('O- + C2H3O+ <=> O + CH2CO + H', [1.000000e+18, 0.0, 0.0])
+
+# Reaction 378
+reaction('O- + C2H3O+ <=> O + CH2CHO', [1.000000e+18, 0.0, 0.0])
+
+# Reaction 379
+reaction('O- + CH5O+ <=> O + CH3 + H2O', [1.000000e+18, 0.0, 0.0])
+
+# Reaction 380
+reaction('CHO3- + C2H3O+ <=> CH3CO + CO2 + OH', [2.000000e+18, 0.0, 0.0])
+
+# Reaction 381
+reaction('CHO3- + CH5O+ <=> CH3OH + H2O + CO2', [2.000000e+18, 0.0, 0.0])
+
+# Reaction 382
+reaction('O2 + E- + O <=> O2- + O', [3.630000e+16, 0.0, 0.0])
+
+# Reaction 383
+reaction('O2 + E- + O2 <=> O2- + O2', [1.520000e+21, -1.0, 1193.0])
+
+# Reaction 384
+reaction('O2 + E- + H2O <=> O2- + H2O', [5.080000e+18, 0.0, 0.0])
+
+# Reaction 385
+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')
+
+# Reaction 387
+reaction('OH- + CO2 + O2 <=> CHO3- + O2', [2.760000e+20, 0.0, 0.0])
+
+# Reaction 388
+reaction('OH- + CO2 + H2O <=> CHO3- + H2O', [1.100000e+21, 0.0, 0.0])
+
+# Reaction 389
+reaction('E- + O + O2 <=> O- + O2', [3.630000e+16, 0.0, 0.0])
+
+# Reaction 390
+reaction('E- + O + O <=> O- + O', [3.020000e+17, 0.0, 0.0])
+
+# Reaction 391
+reaction('O- + CO2 + O2 <=> CO3- + O2', [1.120000e+20, 0.0, 0.0])

constant/gri/grimech30.dat

@@ -14,6 +14,8 @@ 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-
+C2H3O+  CH5O+   O2-     OH-     CO3-    CHO2-   O-      CH3CO
+CHO3-
 END
 !THERMO
 ! Insert GRI-Mech thermodynamics here or use in default file
@@ -446,7 +448,71 @@ 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
+CH + O <=> HCO+ + E-                      2.51E11 0.00 1.70E3 
-HCO+ +H2O<=>CO+H3O+                      1.000E+16   -0.0897     0
+HCO+ + E- <=> CO + H                      7.40E18 -0.68 0.00 
-H3O+ +E-<=>H2O+H                         1.440E+17    0          0
+HCO+ + H2O <=> H3O+ + CO                  1.51E15 0.00 0.00 
+H3O+ + E- <=> H2O + H                     2.29E18 -0.50 0.00 
+H3O+ + E- <=> OH + H + H                  7.95E21 -1.37 0.00 
+H3O+ + E- <=> H2 + OH                     1.25E19 -0.50 0.00 
+H3O+ + E- <=> O + H2 + H                  6.00E17 -0.30 0.00 
+H3O+ + C <=> HCO+ + H2                    6.02E12 0.00 0.00 
+HCO+ + CH2CO <=> C2H3O+ + CO              1.26E15 -0.05 0.00 
+HCO+ + CH3 <=> C2H3O+ + H                 7.76E14 -0.01 0.00 
+C2H3O+ + E- <=> CH2CO + H                 2.29E18 -0.50 0.00 
+H3O+ + CH2CO <=> C2H3O+ + H2O             1.20E15 0.00 0.00 
+C2H3O+ + E- <=> CO + CH3                  2.40E17 -0.05 0.00 
+C2H3O+ + O <=> HCO+ + CH2O                2.00E14 0.00 0.00 
+HCO+ + CH3OH <=> CH5O+ + CO               8.71E14 -0.06 0.00 
+H3O+ + CH3OH <=> CH5O+ + H2O              1.51E15 0.00 0.00 
+CH5O+ + E- <=> CH3OH + H                  2.40E17 -0.05 0.00 
+CH5O+ + CH2CO <=> C2H3O+ + CH3OH          1.49E15 -0.08 -83.652 
+O2- + H2 <=> H2O2 + E-                    6.02E14 0.00 0.00 
+O2- + H <=> HO2 + E-                      7.23E14 0.00 0.00 
+O2- + OH <=> OH- + O2                     6.02E13 0.00 0.00 
+O2- + H <=> OH- + O                       1.08E15 0.00 0.00 
+OH- + O <=> HO2 + E-                      1.20E14 0.00 0.00 
+OH- + H <=> H2O + E-                      1.08E15 0.00 0.00 
+OH- + C <=> HCO + E-                      3.00E14 0.00 0.00 
+OH- + CH <=> CH2O + E-                    3.00E14 0.00 0.00 
+OH- + CH3 <=> CH3OH + E-                  6.02E14 0.00 0.00 
+CO3- + H <=> OH- + CO2                    1.02E14 0.00 0.00 
+CO3- + O <=> O2- + CO2                    4.60E13 0.00 0.00 
+CHO2- + H <=> CO2 + H2 + E-               1.16E14 0.00 0.00 
+OH- + HCO <=> CHO2- + H                   2.96E15 -0.14 -105.16 
+O- + C  <=>  CO + E-                      3.01E14 0.00 0.00 
+O- + H2  <=>  OH- + H                     1.99E13 0.00 0.00 
+O- + CH4  <=> OH- + CH3                   6.02E13 0.00 0.00 
+O- + H2O  <=> OH- + OH                    8.43E14 0.00 0.00 
+O- + CH2O <=> OH- + HCO                   5.60E14 0.00 0.00 
+O- + CH2O <=> CHO2- + H                   1.31E15 0.00 0.00 
+O- + C2H6 <=> C2H5 + OH-                  6.13E15 -0.50 0.00 
+O- + H <=> OH + E-                        3.01E14 0.00 0.00 
+O- + H2 <=>  H2O + E-                     4.22E14 0.00 0.00 
+O- + CH <=>  HCO + E-                     3.01E14 0.00 0.00 
+O- + CH2 <=>  CH2O + E-                   3.01E14 0.00 0.00 
+O- + CO <=>  CO2 + E-                     3.91E14 0.00 0.00 
+O- + O <=>  O2 + E-                       8.43E13 0.00 0.00 
+O- + C2H2 <=> CH2CO + E-                  7.23E14 0.00 0.00 
+O- + H2O  <=> H2O2 + E-                   3.61E11 0.00 0.00 
+O2- + O <=> O- + O2                       1.99E14 0.00 0.00 
+O2- + C2H3O+ <=> O2 + CH3CO               2.09E18 -0.50 0.00 
+O2- + C2H3O+ <=> O2 + CH2CO + H           1.00E18 0.00 0.00 
+O2- + CH5O+ <=> O2 + CH3 + H2O            1.00E18 0.00 0.00 
+O- + C2H3O+ <=> O + CH3CO                 2.09E18 -0.50 0.00 
+O- + C2H3O+ <=> O + CH2CO + H             1.00E18 0.00 0.00 
+O- + C2H3O+ <=> O + CH2CHO                1.00E18 0.00 0.00 
+O- + CH5O+  <=> O + CH3 + H2O             1.00E18 0.00 0.00 
+CHO3- + C2H3O+ <=> CH3CO + CO2 + OH       2.00E18 0.00 0.00 
+CHO3- + CH5O+ <=> CH3OH + H2O + CO2       2.00E18 0.00 0.00
+O2 + E- + O <=> O2- + O                   3.63E16 0.00 0.00 
+O2 + E- + O2 <=> O2- + O2                 1.52E21 -1.00 1.193E3 
+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/
+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 
+E- + O + O <=>  O- + O                    3.02E17 0.00 0.00 
+O- + CO2 + O2 <=> CO3- + O2               1.12E20 0.00 0.00 
 END

constant/gri/thermo30.dat

@@ -227,4 +227,40 @@ 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
+C2H3O+                  C   2H   3O   1E  -1G   200.000  6000.000  1000.00     1
+ 0.53137165E+01 0.91737793E-02-0.33220386E-05 0.53947456E-09-0.32452368E-13    2
+ 0.76901865E+05-0.16757558E+01 0.40358705E+01 0.87729487E-03 0.30710010E-04    3
+-0.39247565E-07 0.15296869E-10 0.77864832E+05 0.78617682E+01                   4
+CH5O+                   C   1H   5O   1E  -1G   0300.00   5000.00  1000.00     1
+ 0.04029061E+02 0.09376593E-01-0.03050254E-04 0.04358793E-08-0.02224723E-12    2
+ 0.68531037E+05 0.02378195E+02 0.02660115E+02 0.07341508E-01 0.07170050E-04    3
+-0.08793194E-07 0.02390570E-10 0.69335467E+05 0.11232631E+02                   4
+O2-                     O   2E   1          G   298.15    6000.00  2008.71     1
+ 0.42592867E+01 0.22468072E-03-0.51397955E-07 0.73545978E-11-0.38558652E-15    2
+-0.72426252E+04 0.47599697E+00 0.31021718E+01 0.27980875E-02-0.22651126E-05    3
+ 0.86916517E-09-0.12721884E-12-0.68074793E+04 0.67609020E+01                   4
+OH-               L 3/93O   1H   1E   1     G   298.150   6000.00  1000.       1
+ 2.83405701E+00 1.07058023E-03-2.62459398E-07 3.08376435E-11-1.31383862E-15    2
+-1.80186974E+04 4.49464762E+00 3.43279956E+00 6.19656310E-04-1.89930992E-06    3
+ 2.37365946E-09-8.55103755E-13-1.82613086E+04 1.06053670E+00                   4
+CO3-                    C   1O   3E   1     G   150.00    3500.00  339.08      1
+ 0.94085556E+00 0.19045372E-01-0.17014037E-04 0.70874622E-08-0.11350500E-11    2
+-0.75559146E+05 0.19220308E+02 0.49033350E+01-0.16993906E-01 0.10239114E-03    3
+-0.16353731E-06 0.88205784E-10-0.75898841E+05 0.34119054E+01                   4
+CHO2- Formyloxy   T01/07C  1.H  1.O  2.E  1.G   298.150  6000.000 1000.        1
+ 4.64053354E+00 5.14243825E-03-1.93660556E-06 3.22416463E-10-1.97122674E-14    2
+-5.87433109E+04 6.51021976E-01 3.48845650E+00-2.91890924E-04 2.01968637E-05    3
+-2.37910014E-08 8.54664245E-12-5.79368089E+04 8.87310001E+00                   4
+O-                RUS 89O   1E   1          G   298.150   6000.00  1000.       1
+ 2.54474868E+00-4.66695419E-05 1.84912310E-08-3.18159131E-12 1.98962894E-16    2
+ 1.14822713E+04 4.52131018E+00 2.90805921E+00-1.69804907E-03 2.98069956E-06    3
+-2.43835127E-09 7.61229313E-13 1.14138341E+04 2.80339097E+00                   4
+CH3CO                   C   2H   3O   1     G   200.000   6000.00  1000.00     1
+ 0.53137165E+01 0.91737793E-02-0.33220386E-05 0.53947456E-09-0.32452368E-13    2
+-0.36450414E+04-0.16757558E+01 0.40358705E+01 0.87729487E-03 0.30710010E-04    3
+-0.39247565E-07 0.15296869E-10-0.26820738E+04 0.78617682E+01                   4
+CHO3-                   H   1C   1O   3E   1G   150.00    3500.50  244.14      1
+ 0.85898553E+00 0.22417430E-01-0.19057265E-04 0.79286650E-08-0.13068742E-11    2
+-0.90747270E+05 0.20231833E+02 0.88717739E+01-0.10001250E+00 0.73793575E-03    3
+-0.22314617E-05 0.26289221E-08-0.91194014E+05-0.79640994E+01                   4
 END

constant/gri/transport.dat

@@ -111,3 +111,11 @@ 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
 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
+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
+CHO2-              2   244.000     3.763     0.000     2.650     2.100 ! APPROX to CO2
+CHO3-              2   436.000     3.970     0.000     0.000     2.000 ! APPROX to o2cho

system/controlDict

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

system/decomposeParDict

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