chemkinReader: Add support for reading transport properties from dictionary

Note the dictionary is in OpenFOAM format not CHEMKIN.

Patch provided by Daniel Jasinski
Resolves feature request http://www.openfoam.org/mantisbt/view.php?id=1888

applications/utilities/thermophysical/chemkinToFoam/chemkinToFoam.C

@@ -2,7 +2,7 @@
   =========                 |
   \\      /  F ield         | OpenFOAM: The Open Source CFD Toolbox
    \\    /   O peration     |
-    \\  /    A nd           | Copyright (C) 2011-2013 OpenFOAM Foundation
+    \\  /    A nd           | Copyright (C) 2011-2015 OpenFOAM Foundation
      \\/     M anipulation  |
 -------------------------------------------------------------------------------
 License
@@ -42,6 +42,7 @@ int main(int argc, char *argv[])
 {
     argList::validArgs.append("CHEMKINFile");
     argList::validArgs.append("CHEMKINThermodynamicsFile");
+    argList::validArgs.append("CHEMKINTransport");
     argList::validArgs.append("FOAMChemistryFile");
     argList::validArgs.append("FOAMThermodynamicsFile");
 
@@ -57,16 +58,16 @@ int main(int argc, char *argv[])
 
     speciesTable species;
 
-    chemkinReader cr(args[1], species, args[2], newFormat);
+    chemkinReader cr(species, args[1], args[3], args[2], newFormat);
 
-    OFstream reactionsFile(args[3]);
+    OFstream reactionsFile(args[4]);
     reactionsFile
         << "species" << cr.species() << token::END_STATEMENT << nl << nl;
 
     cr.reactions().write(reactionsFile);
 
 
-    OFstream thermoFile(args[4]);
+    OFstream thermoFile(args[5]);
     cr.speciesThermo().write(thermoFile);
 
     Info<< "End\n" << endl;

src/thermophysicalModels/reactionThermo/chemistryReaders/chemkinReader/chemkinLexer.L

@@ -645,8 +645,7 @@ bool finishReaction = false;
                     highCpCoeffs,
                     lowCpCoeffs
                 ),
-                1.67212e-6,
+                transportDict_.subDict(currentSpecieName)
-                170.672
             )
         );
 

src/thermophysicalModels/reactionThermo/chemistryReaders/chemkinReader/chemkinReader.C

@@ -774,9 +774,12 @@ void Foam::chemkinReader::addReaction
 void Foam::chemkinReader::read
 (
     const fileName& CHEMKINFileName,
-    const fileName& thermoFileName
+    const fileName& thermoFileName,
+    const fileName& transportFileName
 )
 {
+    transportDict_.read(IFstream(transportFileName)());
+
     if (thermoFileName != fileName::null)
     {
         std::ifstream thermoStream(thermoFileName.c_str());
@@ -824,8 +827,9 @@ void Foam::chemkinReader::read
 
 Foam::chemkinReader::chemkinReader
 (
-    const fileName& CHEMKINFileName,
     speciesTable& species,
+    const fileName& CHEMKINFileName,
+    const fileName& transportFileName,
     const fileName& thermoFileName,
     const bool newFormat
 )
@@ -837,7 +841,7 @@ Foam::chemkinReader::chemkinReader
     newFormat_(newFormat),
     imbalanceTol_(ROOTSMALL)
 {
-    read(CHEMKINFileName, thermoFileName);
+    read(CHEMKINFileName, thermoFileName, transportFileName);
 }
 
 
@@ -868,6 +872,11 @@ Foam::chemkinReader::chemkinReader
         thermoFile = fileName(thermoDict.lookup("CHEMKINThermoFile")).expand();
     }
 
+    fileName transportFile
+    (
+        fileName(thermoDict.lookup("CHEMKINTransportFile")).expand()
+    );
+
     // allow relative file names
     fileName relPath = thermoDict.name().path();
     if (relPath.size())
@@ -877,13 +886,18 @@ Foam::chemkinReader::chemkinReader
             chemkinFile = relPath/chemkinFile;
         }
 
-        if (!thermoFile.isAbsolute())
+        if (thermoFile != fileName::null && !thermoFile.isAbsolute())
         {
             thermoFile = relPath/thermoFile;
         }
+
+        if (!transportFile.isAbsolute())
+        {
+            transportFile = relPath/transportFile;
+        }
     }
 
-    read(chemkinFile, thermoFile);
+    read(chemkinFile, thermoFile, transportFile);
 }
 
 

src/thermophysicalModels/reactionThermo/chemistryReaders/chemkinReader/chemkinReader.H

@@ -208,6 +208,9 @@ private:
         //- List of the reactions
         ReactionList<gasHThermoPhysics> reactions_;
 
+        //- Transport properties dictionary
+        dictionary transportDict_;
+
         //- Flag to indicate that file is in new format
         Switch newFormat_;
 
@@ -302,10 +305,10 @@ private:
         void read
         (
             const fileName& CHEMKINFileName,
-            const fileName& thermoFileName
+            const fileName& thermoFileName,
+            const fileName& transportFileName
         );
 
-
         //- Disallow default bitwise copy construct
         chemkinReader(const chemkinReader&);
 
@@ -324,8 +327,9 @@ public:
         //- Construct from CHEMKIN III file name
         chemkinReader
         (
-            const fileName& chemkinFile,
             speciesTable& species,
+            const fileName& CHEMKINFileName,
+            const fileName& transportFileName,
             const fileName& thermoFileName = fileName::null,
             const bool newFormat = false
         );

tutorials/combustion/chemFoam/gri/chemkin/transportProperties

@@ -0,0 +1,27 @@
+/*--------------------------------*- C++ -*----------------------------------*\
+| =========                 |                                                 |
+| \\      /  F ield         | OpenFOAM: The Open Source CFD Toolbox           |
+|  \\    /   O peration     | Version:  dev                                   |
+|   \\  /    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;
+    }
+}
+
+// ************************************************************************* //

tutorials/combustion/chemFoam/gri/constant/chemistryProperties

@@ -33,7 +33,7 @@ EulerImplicitCoeffs
 
 odeCoeffs
 {
-    solver          seulex;
+    solver          Rosenbrock34; //SIBS; //seulex;
     absTol          1e-12;
     relTol          1e-1;
 }

tutorials/combustion/chemFoam/gri/constant/thermophysicalProperties

@@ -27,8 +27,7 @@ thermoType
 }
 
 CHEMKINFile     "$FOAM_CASE/chemkin/chem.inp";
-
 CHEMKINThermoFile "$FOAM_CASE/chemkin/therm.dat";
-
+CHEMKINTransportFile "$FOAM_CASE/chemkin/transportProperties";
 
 // ************************************************************************* //

tutorials/combustion/chemFoam/gri/system/controlDict

@@ -47,7 +47,9 @@ timePrecision   6;
 
 runTimeModifiable yes;
 
-suppressSolverInfo yes;
+DebugSwitches
-
+{
+    SolverPerformance   0;
+}
 
 // ************************************************************************* //

tutorials/combustion/chemFoam/h2/chemkin/transportProperties

@@ -0,0 +1,27 @@
+/*--------------------------------*- C++ -*----------------------------------*\
+| =========                 |                                                 |
+| \\      /  F ield         | OpenFOAM: The Open Source CFD Toolbox           |
+|  \\    /   O peration     | Version:  dev                                   |
+|   \\  /    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;
+    }
+}
+
+// ************************************************************************* //

tutorials/combustion/chemFoam/h2/constant/thermophysicalProperties

@@ -27,8 +27,7 @@ thermoType
 }
 
 CHEMKINFile     "$FOAM_CASE/chemkin/chem.inp";
-
 CHEMKINThermoFile "$FOAM_CASE/chemkin/therm.dat";
-
+CHEMKINTransportFile "$FOAM_CASE/chemkin/transportProperties";
 
 // ************************************************************************* //

tutorials/combustion/chemFoam/h2/system/controlDict

@@ -47,7 +47,9 @@ timePrecision   6;
 
 runTimeModifiable yes;
 
-suppressSolverInfo yes;
+DebugSwitches
-
+{
+    SolverPerformance   0;
+}
 
 // ************************************************************************* //

tutorials/combustion/chemFoam/ic8h18/chemkin/transportProperties

@@ -0,0 +1,27 @@
+/*--------------------------------*- C++ -*----------------------------------*\
+| =========                 |                                                 |
+| \\      /  F ield         | OpenFOAM: The Open Source CFD Toolbox           |
+|  \\    /   O peration     | Version:  dev                                   |
+|   \\  /    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;
+    }
+}
+
+// ************************************************************************* //

tutorials/combustion/chemFoam/ic8h18/constant/thermophysicalProperties

@@ -27,8 +27,7 @@ thermoType
 }
 
 CHEMKINFile     "$FOAM_CASE/chemkin/chem.inp";
-
 CHEMKINThermoFile "$FOAM_CASE/chemkin/therm.dat";
-
+CHEMKINTransportFile "$FOAM_CASE/chemkin/transportProperties";
 
 // ************************************************************************* //

tutorials/combustion/chemFoam/ic8h18/system/controlDict

@@ -47,7 +47,9 @@ timePrecision   6;
 
 runTimeModifiable yes;
 
-suppressSolverInfo yes;
+DebugSwitches
-
+{
+    SolverPerformance   0;
+}
 
 // ************************************************************************* //

tutorials/combustion/chemFoam/nc7h16/chemkin/transportProperties

@@ -0,0 +1,27 @@
+/*--------------------------------*- C++ -*----------------------------------*\
+| =========                 |                                                 |
+| \\      /  F ield         | OpenFOAM: The Open Source CFD Toolbox           |
+|  \\    /   O peration     | Version:  dev                                   |
+|   \\  /    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;
+    }
+}
+
+// ************************************************************************* //

tutorials/combustion/chemFoam/nc7h16/constant/thermophysicalProperties

@@ -27,8 +27,7 @@ thermoType
 }
 
 CHEMKINFile     "$FOAM_CASE/chemkin/chem.inp";
-
 CHEMKINThermoFile "$FOAM_CASE/chemkin/therm.dat";
-
+CHEMKINTransportFile "$FOAM_CASE/chemkin/transportProperties";
 
 // ************************************************************************* //

tutorials/combustion/chemFoam/nc7h16/system/controlDict

@@ -47,7 +47,9 @@ timePrecision   6;
 
 runTimeModifiable yes;
 
-suppressSolverInfo yes;
+DebugSwitches
-
+{
+    SolverPerformance   0;
+}
 
 // ************************************************************************* //

tutorials/lagrangian/sprayFoam/aachenBomb/chemkin/transportProperties

@@ -0,0 +1,27 @@
+/*--------------------------------*- C++ -*----------------------------------*\
+| =========                 |                                                 |
+| \\      /  F ield         | OpenFOAM: The Open Source CFD Toolbox           |
+|  \\    /   O peration     | Version:  dev                                   |
+|   \\  /    A nd           | Web:      www.OpenFOAM.org                      |
+|    \\/     M anipulation  |                                                 |
+\*---------------------------------------------------------------------------*/
+FoamFile
+{
+    version     2.0;
+    format      ascii;
+    class       dictionary;
+    location    "chemkin";
+    object      transportProperties;
+}
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+".*"
+{
+    transport
+    {
+        As 1.67212e-6;
+        Ts 170.672;
+    }
+}
+
+// ************************************************************************* //

tutorials/lagrangian/sprayFoam/aachenBomb/constant/thermophysicalProperties

@@ -27,8 +27,8 @@ thermoType
 }
 
 CHEMKINFile     "$FOAM_CASE/chemkin/chem.inp";
-
 CHEMKINThermoFile "$FOAM_CASE/chemkin/therm.dat";
+CHEMKINTransportFile "$FOAM_CASE/chemkin/transportProperties";
 
 newFormat       yes;