Move the ISO4695 Case into the SingleParticleCases folder

tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/ISO4695/Allclean

@@ -0,0 +1,35 @@
+#!/bin/sh
+#cd ${0%/*} || exit 1    # run from this directory
+
+# Source tutorial run functions
+. $WM_PROJECT_DIR/bin/tools/CleanFunctions
+source $CFDEM_PROJECT_DIR/etc/functions.sh
+
+#- define variables
+casePath="$(dirname "$(readlink -f ${BASH_SOURCE[0]})")"
+cd $casePath/CFD
+cleanCase
+# rm $casePath/CFD/rmass*.dat
+#rm $casePath/CFD/*.dat
+#rm $casePath/CFD/*.txt
+rm $casePath/log*
+#rm $casePath/run_error.log
+#cp -R 0/Org/p 0/p
+#cp -R 0/Org/U 0/U
+#cp -R 0/Org/Us 0/Us
+#cp -R 0/Org/phiIB 0/phiIB
+#cp -R 0/Org/voidfraction 0/voidfraction
+
+rm -R $casePath/DEM/post
+mkdir $casePath/DEM/post
+mkdir $casePath/DEM/post/restart
+#cd $casePath/DEM/post/restart 
+#touch liggghts.restart
+
+## if postproc is activated (in fix_chem_shrink) 
+#rm $casePath/changeOfCO2
+#rm $casePath/changeOfO2
+#rm $casePath/rhogas_
+#rm $casePath/pmass_
+
+# ----------------------------------------------------------------- end-of-file

tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/ISO4695/Allrun.sh

@@ -0,0 +1,50 @@
+#!/bin/bash
+
+#===================================================================#
+# allrun script for testcase as part of test routine 
+# run settlingTest
+# Christoph Goniva - Sept. 2010
+#===================================================================#
+
+#- source CFDEM env vars
+. ~/.bashrc
+
+#- include functions
+source $CFDEM_PROJECT_DIR/etc/functions.sh
+
+#- define variables
+casePath="$(dirname "$(readlink -f ${BASH_SOURCE[0]})")"
+export casePath
+
+#cd $casePath/CFD
+#blockMesh
+
+#$casePath/parDEMrun.sh
+
+#bash $casePath/parCFDDEMrun.sh
+
+export casePath
+# check if mesh was built
+if [ -f "$casePath/CFD/constant/polyMesh/points" ]; then
+    echo "mesh was built before - using old mesh"
+else
+   echo "mesh needs to be built"
+   cd $casePath/CFD
+   blockMesh
+fi
+
+if [ -f "$casePath/DEM/post/restart/liggghts.restart" ];  then
+    echo "LIGGGHTS init was run before - using existing restart file"
+else
+    #- run DEM in new terminal
+    $casePath/parDEMrun.sh
+fi
+
+#echo "Run Simulation"
+#cd $casePath/CFD
+#decomposePar    
+#mpirun -np $nrProcs $solverName -parallel | tee -a $logfileName 
+
+#- run parallel CFD-DEM in new terminal
+#gnome-terminal -e "bash $casePath/parCFDDEMrun.sh"
+bash $casePath/parCFDDEMrun.sh   

tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/ISO4695/CFD/0/CO

@@ -0,0 +1,52 @@
+/*--------------------------------*- C++ -*----------------------------------*\
+| =========                 |                                                 |
+| \\      /  F ield         | OpenFOAM: The Open Source CFD Toolbox           |
+|  \\    /   O peration     | Version:  2.3.0                                 |
+|   \\  /    A nd           | Web:      www.OpenFOAM.org                      |
+|    \\/     M anipulation  |                                                 |
+\*---------------------------------------------------------------------------*/
+FoamFile
+{
+    version     2.0;
+    format      ascii;
+    class       volScalarField;
+    location    "0";
+    object      CO;
+}
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+dimensions      [0 0 0 0 0 0 0];
+
+internalField   uniform 0.4; 
+
+boundaryField
+{
+    top
+    {
+        type            zeroGradient;
+    }
+
+    bottom
+    {
+        type            zeroGradient;
+    }
+
+    side-walls
+    {
+        type            zeroGradient;
+    }
+
+    inlet
+    {
+	type            fixedValue;
+	value		uniform	0.4;
+    }
+
+    outlet
+    {
+        type            zeroGradient;  
+    }
+}
+
+
+// ************************************************************************* //

tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/ISO4695/CFD/0/CO2

@@ -0,0 +1,51 @@
+/*--------------------------------*- C++ -*----------------------------------*\
+| =========                 |                                                 |
+| \\      /  F ield         | OpenFOAM: The Open Source CFD Toolbox           |
+|  \\    /   O peration     | Version:  2.3.0                                 |
+|   \\  /    A nd           | Web:      www.OpenFOAM.org                      |
+|    \\/     M anipulation  |                                                 |
+\*---------------------------------------------------------------------------*/
+FoamFile
+{
+    version     2.0;
+    format      ascii;
+    class       volScalarField;
+    location    "0";
+    object      CO2;
+}
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+dimensions      [0 0 0 0 0 0 0];
+
+internalField   uniform 0.0;
+
+boundaryField
+{
+    top
+    {
+        type            zeroGradient;
+    }
+
+    bottom
+    {
+        type            zeroGradient;
+    }
+
+    side-walls
+    {
+        type            zeroGradient;
+    }
+
+    inlet
+    {
+	type            zeroGradient;
+    }
+
+    outlet
+    {
+        type            zeroGradient;  
+    }
+}
+
+
+// ************************************************************************* //

tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/ISO4695/CFD/0/Ksl

@@ -0,0 +1,51 @@
+/*--------------------------------*- C++ -*----------------------------------*\
+| =========                 |                                                 |
+| \\      /  F ield         | OpenFOAM: The Open Source CFD Toolbox           |
+|  \\    /   O peration     | Version:  1.6                                   |
+|   \\  /    A nd           | Web:      www.OpenFOAM.org                      |
+|    \\/     M anipulation  |                                                 |
+\*---------------------------------------------------------------------------*/
+FoamFile
+{
+    version     2.0;
+    format      ascii;
+    class       volScalarField;
+    location    "0";
+    object      Ksl;
+}
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+dimensions      [1 -3 -1 0 0 0 0];
+
+internalField   uniform 0.0;
+
+boundaryField
+{
+    top
+    {
+        type            zeroGradient;
+    }
+
+    bottom
+    {
+        type            zeroGradient;
+    }
+
+    side-walls
+    {
+        type            zeroGradient;
+    }
+
+    inlet
+    {
+        type            zeroGradient;
+    }
+
+    outlet
+    {
+        type            zeroGradient;
+    }
+}
+
+
+// ************************************************************************* //

tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/ISO4695/CFD/0/N2

@@ -0,0 +1,52 @@
+/*--------------------------------*- C++ -*----------------------------------*\
+| =========                 |                                                 |
+| \\      /  F ield         | OpenFOAM: The Open Source CFD Toolbox           |
+|  \\    /   O peration     | Version:  2.3.0                                 |
+|   \\  /    A nd           | Web:      www.OpenFOAM.org                      |
+|    \\/     M anipulation  |                                                 |
+\*---------------------------------------------------------------------------*/
+FoamFile
+{
+    version     2.0;
+    format      ascii;
+    class       volScalarField;
+    location    "0";
+    object      N2;
+}
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+dimensions      [0 0 0 0 0 0 0];
+
+internalField   uniform 0.6;
+
+boundaryField
+{
+    top
+    {
+        type            zeroGradient;
+    }
+
+    bottom
+    {
+        type            zeroGradient;
+    }
+
+    side-walls
+    {
+        type            zeroGradient;
+    }
+
+    inlet
+    {
+        type            fixedValue;
+        value		uniform 0.6;
+    }
+
+    outlet
+    {
+        type            zeroGradient;
+    }
+}
+
+
+// ************************************************************************* //

tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/ISO4695/CFD/0/Qsource

@@ -0,0 +1,51 @@
+/*--------------------------------*- C++ -*----------------------------------*\
+| =========                 |                                                 |
+| \\      /  F ield         | OpenFOAM: The Open Source CFD Toolbox           |
+|  \\    /   O peration     | Version:  2.3.0                                 |
+|   \\  /    A nd           | Web:      www.OpenFOAM.org                      |
+|    \\/     M anipulation  |                                                 |
+\*---------------------------------------------------------------------------*/
+FoamFile
+{
+    version     2.0;
+    format      ascii;
+    class       volScalarField;
+    location    "0";
+    object      Qsource;
+}
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+dimensions      [1 -1 -3 0 0 0 0];
+
+internalField   uniform 0;
+
+boundaryField
+{
+    top
+    {
+        type            zeroGradient;
+    }
+
+    bottom
+    {
+        type            zeroGradient;
+    }
+
+    side-walls
+    {
+        type            zeroGradient;
+    }
+
+    inlet
+    {
+        type            zeroGradient;
+    }
+
+    outlet
+    {
+        type            zeroGradient;
+    }
+}
+
+
+// ************************************************************************* //

tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/ISO4695/CFD/0/T

@@ -0,0 +1,52 @@
+/*--------------------------------*- C++ -*----------------------------------*\
+| =========                 |                                                 |
+| \\      /  F ield         | OpenFOAM: The Open Source CFD Toolbox           |
+|  \\    /   O peration     | Version:  2.3.0                                 |
+|   \\  /    A nd           | Web:      www.OpenFOAM.org                      |
+|    \\/     M anipulation  |                                                 |
+\*---------------------------------------------------------------------------*/
+FoamFile
+{
+    version     2.0;
+    format      ascii;
+    class       volScalarField;
+    location    "0";
+    object      T;
+}
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+dimensions      [0 0 0 1 0 0 0];
+
+internalField   uniform 1223.15; // 950 + 273.15 
+
+boundaryField
+{
+    top
+    {
+        type            zeroGradient;
+    }
+
+    bottom
+    {
+        type            zeroGradient;
+    }
+
+    side-walls
+    {
+        type            zeroGradient;
+    }
+
+    inlet
+    {
+        type            fixedValue;
+        value		uniform 1223.15;
+    }
+
+    outlet
+    {
+        type            zeroGradient;
+    }
+}
+
+
+// ************************************************************************* //

tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/ISO4695/CFD/0/U

@@ -0,0 +1,49 @@
+/*--------------------------------*- C++ -*----------------------------------*\
+| =========                 |                                                 |
+| \\      /  F ield         | OpenFOAM: The Open Source CFD Toolbox           |
+|  \\    /   O peration     | Version:  2.3.0                                 |
+|   \\  /    A nd           | Web:      www.OpenFOAM.org                      |
+|    \\/     M anipulation  |                                                 |
+\*---------------------------------------------------------------------------*/
+FoamFile
+{
+    version     2.0;
+    format      ascii;
+    class       volVectorField;
+    location    "0";
+    object      U;
+}
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+dimensions      [0 1 -1 0 0 0 0];
+
+internalField   uniform (0.011 0 0);
+
+boundaryField
+{
+    top
+    {
+	type		zeroGradient;
+    }
+    bottom
+    {
+	type		zeroGradient;
+    }
+    side-walls
+    {
+	type		zeroGradient;
+    }
+    inlet
+    {
+        type            fixedValue;
+        value           uniform (0.011 0 0);
+    }
+
+    outlet
+    {
+        type            zeroGradient;
+    }
+}
+
+
+// ************************************************************************* //

tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/ISO4695/CFD/0/Us

@@ -0,0 +1,48 @@
+/*--------------------------------*- C++ -*----------------------------------*\
+| =========                 |                                                 |
+| \\      /  F ield         | OpenFOAM: The Open Source CFD Toolbox           |
+|  \\    /   O peration     | Version:  1.6                                   |
+|   \\  /    A nd           | Web:      www.OpenFOAM.org                      |
+|    \\/     M anipulation  |                                                 |
+\*---------------------------------------------------------------------------*/
+FoamFile
+{
+    version     2.0;
+    format      ascii;
+    class       volVectorField;
+    location    "0";
+    object      Us;
+}
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+dimensions      [0 1 -1 0 0 0 0];
+
+internalField   uniform (0 0 0);
+
+boundaryField
+{
+    top
+    {
+        type            zeroGradient;
+    }
+    bottom
+    {
+        type            zeroGradient;
+    }
+    side-walls
+    {
+        type            zeroGradient;
+    }
+    
+    inlet
+    {
+        type            zeroGradient;
+    }
+
+    outlet
+    {
+        type            zeroGradient;
+    }
+}
+
+// ************************************************************************* //

tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/ISO4695/CFD/0/alphat

@@ -0,0 +1,47 @@
+/*--------------------------------*- C++ -*----------------------------------*\
+| =========                 |                                                 |
+| \\      /  F ield         | OpenFOAM: The Open Source CFD Toolbox           |
+|  \\    /   O peration     | Version:  2.3.0                                 |
+|   \\  /    A nd           | Web:      www.OpenFOAM.org                      |
+|    \\/     M anipulation  |                                                 |
+\*---------------------------------------------------------------------------*/
+FoamFile
+{
+    version     2.0;
+    format      ascii;
+    class       volScalarField;
+    location    "0";
+    object      alphat;
+}
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+dimensions      [1 -1 -1 0 0 0 0];
+
+internalField   uniform 0;
+
+boundaryField
+{
+    top
+    {
+        type            zeroGradient;
+    }
+    bottom
+    {
+        type            zeroGradient;
+    }
+    side-walls
+    {
+        type            zeroGradient;
+    }
+    inlet
+    {
+        type            zeroGradient;
+    }
+    outlet
+    {
+        type            zeroGradient;
+    }
+}
+
+
+// ************************************************************************* //

tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/ISO4695/CFD/0/epsilon

@@ -0,0 +1,53 @@
+/*--------------------------------*- C++ -*----------------------------------*\
+| =========                 |                                                 |
+| \\      /  F ield         | OpenFOAM: The Open Source CFD Toolbox           |
+|  \\    /   O peration     | Version:  2.3.0                                 |
+|   \\  /    A nd           | Web:      www.OpenFOAM.org                      |
+|    \\/     M anipulation  |                                                 |
+\*---------------------------------------------------------------------------*/
+FoamFile
+{
+    version     2.0;
+    format      ascii;
+    class       volScalarField;
+    location    "0";
+    object      epsilon;
+}
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+dimensions      [0 2 -3 0 0 0 0];
+
+internalField   uniform 0.003;
+
+boundaryField
+{
+    top
+    {
+        type            zeroGradient;
+    }
+    bottom
+    {
+        type            zeroGradient;
+    }
+    side-walls
+    {
+        type            zeroGradient;
+    }
+    inlet
+    {
+        type            zeroGradient;
+        // If turbulence is present
+        /*         
+         * type            compressible::turbulentMixingLengthDissipationRateInlet;
+         * mixingLength    0.005;
+         * value           uniform 200;
+        */
+    }
+    outlet
+    {
+        type            zeroGradient;
+    }
+}
+
+
+// ************************************************************************* //

tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/ISO4695/CFD/0/k

@@ -0,0 +1,47 @@
+/*--------------------------------*- C++ -*----------------------------------*\
+| =========                 |                                                 |
+| \\      /  F ield         | OpenFOAM: The Open Source CFD Toolbox           |
+|  \\    /   O peration     | Version:  2.3.0                                 |
+|   \\  /    A nd           | Web:      www.OpenFOAM.org                      |
+|    \\/     M anipulation  |                                                 |
+\*---------------------------------------------------------------------------*/
+FoamFile
+{
+    version     2.0;
+    format      ascii;
+    class       volScalarField;
+    location    "0";
+    object      k;
+}
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+dimensions      [0 2 -2 0 0 0 0];
+
+internalField   uniform 0.001;
+
+boundaryField
+{
+    top
+    {
+        type            zeroGradient;
+    }
+    bottom
+    {
+        type            zeroGradient;
+    }
+    side-walls
+    {
+        type            zeroGradient;
+    }
+    inlet
+    {
+        type            zeroGradient;
+    }
+    outlet
+    {
+        type            zeroGradient;
+    }
+}
+
+
+// ************************************************************************* //

tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/ISO4695/CFD/0/mut

@@ -0,0 +1,48 @@
+/*--------------------------------*- C++ -*----------------------------------*\
+| =========                 |                                                 |
+| \\      /  F ield         | OpenFOAM: The Open Source CFD Toolbox           |
+|  \\    /   O peration     | Version:  2.3.0                                 |
+|   \\  /    A nd           | Web:      www.OpenFOAM.org                      |
+|    \\/     M anipulation  |                                                 |
+\*---------------------------------------------------------------------------*/
+FoamFile
+{
+    version     2.0;
+    format      ascii;
+    class       volScalarField;
+    location    "0";
+    object      mut;
+}
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+dimensions      [1 -1 -1 0 0 0 0];
+
+internalField   uniform 0;
+
+boundaryField
+{
+    top
+    {
+        type            zeroGradient;
+    }
+    bottom
+    {
+        type            zeroGradient;
+    }
+    side-walls
+    {
+        type            zeroGradient;
+    }
+    inlet
+    {
+        type            zeroGradient;
+    }
+
+    outlet
+    {
+        type            zeroGradient;
+    }
+}
+
+
+// ************************************************************************* //

tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/ISO4695/CFD/0/nut

@@ -0,0 +1,51 @@
+/*--------------------------------*- C++ -*----------------------------------*\
+| =========                 |                                                 |
+| \\      /  F ield         | OpenFOAM: The Open Source CFD Toolbox           |
+|  \\    /   O peration     | Version:  1.6                                   |
+|   \\  /    A nd           | Web:      www.OpenFOAM.org                      |
+|    \\/     M anipulation  |                                                 |
+\*---------------------------------------------------------------------------*/
+FoamFile
+{
+    version     2.0;
+    format      ascii;
+    class       volScalarField;
+    location    "0";
+    object      nut;
+}
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+dimensions      [0 2 -1 0 0 0 0];
+
+internalField   uniform 0;
+
+boundaryField
+{
+    top
+    {
+        type            zeroGradient;
+    }
+
+    bottom
+    {
+        type            zeroGradient;
+    }
+
+    side-walls
+    {
+        type            zeroGradient;
+    }
+
+    inlet
+    {
+        type            zeroGradient;
+    }
+
+    outlet
+    {
+        type            zeroGradient;
+    }
+}
+
+
+// ************************************************************************* //

tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/ISO4695/CFD/0/p

@@ -0,0 +1,49 @@
+/*--------------------------------*- C++ -*----------------------------------*\
+| =========                 |                                                 |
+| \\      /  F ield         | OpenFOAM: The Open Source CFD Toolbox           |
+|  \\    /   O peration     | Version:  2.3.0                                 |
+|   \\  /    A nd           | Web:      www.OpenFOAM.org                      |
+|    \\/     M anipulation  |                                                 |
+\*---------------------------------------------------------------------------*/
+FoamFile
+{
+    version     2.0;
+    format      ascii;
+    class       volScalarField;
+    location    "0";
+    object      p;
+}
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+dimensions      [1 -1 -2 0 0 0 0];
+
+internalField   uniform 101325; 
+
+boundaryField
+{
+    top
+    {
+        type            zeroGradient;
+    }
+    bottom
+    {
+        type            zeroGradient;
+    }
+    side-walls
+    {
+        type            zeroGradient;
+    }
+    inlet
+    {
+        type            zeroGradient;
+    }
+
+    outlet
+    {
+        type            fixedValue;
+        value           uniform 101325;
+    }
+}
+
+
+// ************************************************************************* //

tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/ISO4695/CFD/0/p.org

@@ -0,0 +1,52 @@
+/*--------------------------------*- C++ -*----------------------------------*\
+| =========                 |                                                 |
+| \\      /  F ield         | OpenFOAM: The Open Source CFD Toolbox           |
+|  \\    /   O peration     | Version:  2.3.0                                 |
+|   \\  /    A nd           | Web:      www.OpenFOAM.org                      |
+|    \\/     M anipulation  |                                                 |
+\*---------------------------------------------------------------------------*/
+FoamFile
+{
+    version     2.0;
+    format      ascii;
+    class       volScalarField;
+    location    "0";
+    object      p;
+}
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+dimensions      [1 -1 -2 0 0 0 0];
+
+internalField   uniform 101325; 
+
+boundaryField
+{
+    top
+    {
+        type            zeroGradient;
+    }
+
+    bottom
+    {
+        type            zeroGradient;
+    }
+
+    side-walls
+    {
+        type            zeroGradient;
+    }
+
+    inlet
+    {
+        type            zeroGradient;
+    }
+
+    outlet
+    {
+        type            fixedValue;
+        value           uniform 101325;
+    }
+}
+
+
+// ************************************************************************* //

tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/ISO4695/CFD/0/rho

@@ -0,0 +1,50 @@
+/*--------------------------------*- C++ -*----------------------------------*\
+| =========                 |                                                 |
+| \\      /  F ield         | OpenFOAM: The Open Source CFD Toolbox           |
+|  \\    /   O peration     | Version:  1.6                                   |
+|   \\  /    A nd           | Web:      http://www.OpenFOAM.org               |
+|    \\/     M anipulation  |                                                 |
+\*---------------------------------------------------------------------------*/
+FoamFile
+{
+    version     2.0;
+    format      ascii;
+    class       volScalarField;
+    object      rho;
+}
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+dimensions      [1 -3 0 0 0 0 0];
+
+internalField   uniform 1.14;
+
+boundaryField
+{
+    top
+    {
+        type            zeroGradient;
+    }
+
+    bottom
+    {
+        type            zeroGradient;
+    }
+
+    side-walls
+    {
+        type            zeroGradient;
+    }
+
+    inlet
+    {
+        type            zeroGradient;
+    }
+
+    outlet
+    {
+        type            zeroGradient;
+    }
+}
+
+
+// ************************************************************************* //

tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/ISO4695/CFD/0/voidfraction

@@ -0,0 +1,51 @@
+/*--------------------------------*- C++ -*----------------------------------*\
+| =========                 |                                                 |
+| \\      /  F ield         | OpenFOAM: The Open Source CFD Toolbox           |
+|  \\    /   O peration     | Version:  1.6                                   |
+|   \\  /    A nd           | Web:      www.OpenFOAM.org                      |
+|    \\/     M anipulation  |                                                 |
+\*---------------------------------------------------------------------------*/
+FoamFile
+{
+    version     2.0;
+    format      ascii;
+    class       volScalarField;
+    location    "0";
+    object      voidfraction;
+}
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+dimensions      [0 0 0 0 0 0 0];
+
+internalField   uniform 1;
+
+boundaryField
+{
+    top
+    {
+        type            zeroGradient;
+    }
+
+    bottom
+    {
+        type            zeroGradient;
+    }
+
+    side-walls
+    {
+        type            zeroGradient;
+    }
+
+    inlet
+    {
+        type            fixedValue;
+	value		$internalField;
+    }
+
+    outlet
+    {
+        type            zeroGradient;
+    }
+}
+
+// ************************************************************************* //

tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/ISO4695/CFD/constant/chemistryProperties

@@ -0,0 +1,42 @@
+/*--------------------------------*- C++ -*----------------------------------*\
+| =========                 |                                                 |
+| \\      /  F ield         | OpenFOAM: The Open Source CFD Toolbox           |
+|  \\    /   O peration     | Version:  2.3.0                                 |
+|   \\  /    A nd           | Web:      www.OpenFOAM.org                      |
+|    \\/     M anipulation  |                                                 |
+\*---------------------------------------------------------------------------*/
+FoamFile
+{
+    version     2.0;
+    format      ascii;
+    class       dictionary;
+    location    "constant";
+    object      chemistryProperties;
+}
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+chemistry       off; //on;
+
+/*
+chemistryType
+{
+    chemistrySolver   ode;
+    chemistryThermo   rho;
+}
+
+initialChemicalTimeStep 1e-07;
+
+EulerImplicitCoeffs
+{
+    cTauChem        0.05;
+    equilibriumRateLimiter off;
+}
+
+odeCoeffs
+{
+    solver          seulex;
+    eps             0.05;
+} */
+
+
+// ************************************************************************* //

tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/ISO4695/CFD/constant/combustionProperties

@@ -0,0 +1,34 @@
+/*--------------------------------*- C++ -*----------------------------------*\
+| =========                 |                                                 |
+| \\      /  F ield         | OpenFOAM: The Open Source CFD Toolbox           |
+|  \\    /   O peration     | Version:  2.3.0                                 |
+|   \\  /    A nd           | Web:      www.OpenFOAM.org                      |
+|    \\/     M anipulation  |                                                 |
+\*---------------------------------------------------------------------------*/
+FoamFile
+{
+    version     2.0;
+    format      ascii;
+    class       dictionary;
+    location    "constant";
+    object      combustionProperties;
+}
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+combustionModel   noCombustion<rhoThermoCombustion>; //PaSR<rhoChemistryCombustion>;  //PaSR<psiChemistryCombustion>;
+
+active  false; //true;
+
+noCombustionCoeffs
+{ 
+}
+
+
+PaSRCoeffs
+{
+    Cmix                1.0;
+    turbulentReaction   off;
+}
+
+
+// ************************************************************************* //

tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/ISO4695/CFD/constant/couplingProperties

@@ -0,0 +1,357 @@
+/*---------------------------------------------------------------------------*\
+| =========                 |                                                 |
+| \\      /  F ield         | OpenFOAM: The Open Source CFD Toolbox           |
+|  \\    /   O peration     | Version:  1.4                                   |
+|   \\  /    A nd           | Web:      http://www.openfoam.org               |
+|    \\/     M anipulation  |                                                 |
+\*---------------------------------------------------------------------------*/
+
+
+FoamFile
+{
+    version         2.0;
+    format          ascii;
+
+    root            "";
+    case            "";
+    instance        "";
+    local           "";
+
+    class           dictionary;
+    object          couplingProperties;
+}
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+//===========================================================================//
+// sub-models & settings
+
+modelType "A"; // A or B
+
+couplingInterval 50;
+
+voidFractionModel divided;//centre;//
+
+locateModel engine;	//turboEngineM2M;//
+
+meshMotionModel noMeshMotion;
+
+regionModel allRegion;
+
+IOModel basicIO;
+
+probeModel off;
+
+dataExchangeModel twoWayMPI;//twoWayM2M;//twoWayFiles;//oneWayVTK;//
+
+averagingModel dilute;	//dense;////
+
+clockModel off;//standardClock;//off;
+
+smoothingModel off;// localPSizeDiffSmoothing;// constDiffSmoothing; //
+
+forceModels
+(
+    GidaspowDrag
+    gradPForce
+    viscForce
+);
+
+energyModels
+(
+	heatTransferGunn
+	reactionHeat	
+);
+
+thermCondModel SyamlalThermCond;	
+
+chemistryModels	
+(
+    species
+    diffusionCoefficients
+    massTransferCoeff
+    // off
+);
+
+momCoupleModels
+(
+    implicitCouple
+);
+
+turbulenceModelType "turbulenceProperties";//"LESProperties";//
+
+//===========================================================================//
+// sub-model properties
+reactionHeatProps
+{
+    reactionHeatName            "reactionHeat";
+    verbose			false;
+}
+
+heatTransferGunnProps
+{
+    partTempName "Temp";
+    partHeatFluxName "convectiveHeatFlux";
+    calcPartTempField true;
+    partRefTemp 1223.15;
+    implicit true;
+    verbose false;
+    interpolation false;
+}
+
+speciesProps
+{
+	ChemistryFile 		"$casePath/CFD/constant/foam.inp";
+	Nevery			1;
+	verbose			false;
+	interpolation 		false;
+}
+
+diffusionCoefficientsProps
+{
+	verbose			false;   
+	interpolation 		false;     
+	ChemistryFile 		"$casePath/CFD/constant/foam.inp";
+        diffusantGasNames       (    CO
+                                ); 
+}
+
+massTransferCoeffProps
+{
+    verbose 			false;
+    interpolation 		false;
+}
+
+reactantPerParticleProps
+{
+}
+
+
+SyamlalThermCondProps
+{
+	voidfractionFieldName	"voidfraction";
+	rhoFieldName		"rho";
+}
+
+LaEuScalarTempProps
+{
+    velFieldName "U";
+    tempFieldName "T";
+    voidfractionFieldName "voidfraction";
+    partTempName "Temp";
+    partHeatFluxName "convectiveHeatFlux";
+    lambda 0.0256;
+    Cp 1007;
+}
+
+localPSizeDiffSmoothingProps
+{
+    lowerLimit 0.1;
+    upperLimit 1e10;
+    dSmoothingLength 1.5e-3;
+    Csmoothing    1.0; 
+}
+
+constDiffSmoothingProps
+{
+    lowerLimit 0.1;
+    upperLimit 1e10;
+    smoothingLength 1.5e-3;
+}
+
+implicitCoupleProps
+{
+    velFieldName "U";
+    granVelFieldName "Us";
+    voidfractionFieldName "voidfraction";
+}
+
+ArchimedesProps
+{
+    gravityFieldName "g";
+}
+
+gradPForceProps
+{
+    pFieldName "p";
+    voidfractionFieldName "voidfraction";
+    velocityFieldName "U";
+    interpolation true;
+}
+
+viscForceProps
+{
+    velocityFieldName "U";
+    interpolation true;
+}
+
+volWeightedAverageProps
+{
+    scalarFieldNames
+    (
+        voidfraction
+    );
+    vectorFieldNames
+    (
+    );
+    upperThreshold 0.999;
+    lowerThreshold 0;
+    verbose true;
+}
+
+totalMomentumExchangeProps
+{
+    implicitMomExFieldName "Ksl";
+    explicitMomExFieldName "none";
+    fluidVelFieldName "U";
+    granVelFieldName "Us";
+}
+
+GidaspowDragProps
+{
+    verbose true;
+    velFieldName "U";
+    granVelFieldName "Us";
+    voidfractionFieldName "voidfraction";
+    interpolation true; //interpolation is on
+    phi 1;
+    //implForceDEM true;
+    //implForceDEMaccumulated true;
+    //explicitCorr true;
+}
+
+BeetstraDragProps
+{
+    velFieldName "U";
+    granVelFieldName "Us";
+    gravityFieldName "g";
+    voidfractionFieldName "voidfraction";
+    interpolation false;
+    useFilteredDragModel ;
+    useParcelSizeDependentFilteredDrag ;
+    rhoP     4630.;
+    dPrim   0.00022;
+    rho     1.58;
+    nuf     1.126e-05;
+    g       9.81;
+    k       0.05;
+    aLimit  0.0;
+    verbose false;
+}
+
+DEMbasedDragProps
+{
+    velFieldName "U";
+    voidfractionFieldName "voidfraction";
+}
+
+DiFeliceDragProps
+{
+    //verbose true;
+    velFieldName "U";
+    voidfractionFieldName "voidfraction";
+    granVelFieldName "Us";
+    interpolation false;
+}
+
+KochHillDragProps
+{
+    verbose true;
+    velFieldName "U";
+    voidfractionFieldName "voidfraction";
+    interpolation false;
+    //forceSubModels
+    //(
+    //    ImExCorr
+    //);
+    implForceDEM true;
+    //implForceDEMaccumulated true;
+    //explicitCorr true;
+}
+
+RongDragProps
+{
+    verbose true;
+    velFieldName "U";
+    voidfractionFieldName "voidfraction";
+    interpolation false;
+    implForceDEM true;
+    implForceDEMaccumulated true;
+    granVelFieldName "Us";
+}
+
+virtualMassForceProps
+{
+    velFieldName "U";
+}
+
+particleCellVolumeProps
+{
+    upperThreshold 0.999;
+    lowerThreshold 0.;
+    verbose true;
+}
+
+fieldStoreProps
+{
+    scalarFieldNames
+    (
+    );
+
+    vectorFieldNames
+    (
+        "U"
+    );
+}
+
+oneWayVTKProps
+{
+    couplingFilename "vtk_out%4.4d.vtk";
+    maxNumberOfParticles 30000;
+}
+
+twoWayFilesProps
+{
+    maxNumberOfParticles 10100;
+}
+
+centreProps
+{
+    alphaMin 0.1;
+}
+
+engineProps
+{
+    treeSearch true;
+}
+
+turboEngineProps
+{
+	treeSearch true;
+}
+
+turboEngineM2MProps
+{
+    turboEngineProps
+    {
+        treeSearch true;
+    }
+}
+
+dividedProps
+{
+    alphaMin 0.01;
+    scaleUpVol 1.0;
+}
+
+twoWayMPIProps
+{
+    liggghtsPath "../DEM/in.liggghts_run";
+}
+
+twoWayM2MProps
+{
+    maxNumberOfParticles 10100;
+    liggghtsPath "../DEM/in.liggghts_run";
+}
+// ************************************************************************* //

tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/ISO4695/CFD/constant/foam.dat

@@ -0,0 +1,111 @@
+/*--------------------------------*- C++ -*----------------------------------*\
+| =========                 |                                                 |
+| \\      /  F ield         | OpenFOAM: The Open Source CFD Toolbox           |
+|  \\    /   O peration     | Version:  2.3.0                                 |
+|   \\  /    A nd           | Web:      www.OpenFOAM.org                      |
+|    \\/     M anipulation  |                                                 |
+\*---------------------------------------------------------------------------*/
+FoamFile
+{
+    version     2.0;
+    format      ascii;
+    class       dictionary;
+    location    "constant";
+    object      foam.dat;
+}
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+H2
+{
+    specie
+    {
+        nMoles          1;
+        molWeight       2.02;
+    }
+    thermodynamics
+    {
+        Cp              15016.8;
+        Hf              2.544e+06;
+    }
+    transport
+    {
+        mu              8.42e-05;
+        Pr              0.76;
+    }
+}
+H2O
+{
+    specie
+    {
+        nMoles          1;
+        molWeight       18.015;
+    }
+    thermodynamics
+    {
+        Cp              2304.1;
+        Hf              2.544e+06;
+    }
+    transport
+    {
+        mu              1.7e-05;
+        Pr              0.99;
+    }
+} 
+
+CO
+{
+    specie
+    {
+        nMoles          1;
+        molWeight       28.01;
+    }
+    thermodynamics
+    {
+        Cp              1189.14;
+        Hf              2.544e+06;
+    }
+    transport
+    {
+        mu              1.66e-05;
+        Pr              0.792;
+    }
+} 
+
+CO2
+{
+    specie
+    {
+        nMoles          1;
+        molWeight       44.01;
+    }
+    thermodynamics
+    {
+        Cp              1239.98;
+        Hf              2.544e+06;
+    }
+    transport
+    {
+        mu              1.37e-05;
+        Pr              0.69;
+    }
+}
+
+N2
+{
+    specie
+    {
+        nMoles          1;
+        molWeight       28.0134;
+    }
+    thermodynamics
+    {
+        Cp              1171.6;
+        Hf              2.544e+06;
+    }
+    transport
+    {
+        mu              1.66e-05;
+        Pr              0.69;
+    }
+}
+
+// ************************************************************************* //

tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/ISO4695/CFD/constant/foam.inp

@@ -0,0 +1,12 @@
+species
+(
+        CO
+        CO2
+	N2
+);
+
+reactions
+{
+}
+
+

tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/ISO4695/CFD/constant/g

@@ -0,0 +1,22 @@
+/*--------------------------------*- C++ -*----------------------------------*\
+| =========                 |                                                 |
+| \\      /  F ield         | OpenFOAM: The Open Source CFD Toolbox           |
+|  \\    /   O peration     | Version:  2.3.0                                 |
+|   \\  /    A nd           | Web:      www.OpenFOAM.org                      |
+|    \\/     M anipulation  |                                                 |
+\*---------------------------------------------------------------------------*/
+FoamFile
+{
+    version     2.0;
+    format      ascii;
+    class       uniformDimensionedVectorField;
+    location    "constant";
+    object      g;
+}
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+dimensions      [0 1 -2 0 0 0 0];
+value           ( 0 -9.81 0 );
+
+
+// ************************************************************************* //

tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/ISO4695/CFD/constant/liggghtsCommands

@@ -0,0 +1,43 @@
+/*---------------------------------------------------------------------------*\
+| =========                 |                                                 |
+| \\      /  F ield         | OpenFOAM: The Open Source CFD Toolbox           |
+|  \\    /   O peration     | Version:  1.4                                   |
+|   \\  /    A nd           | Web:      http://www.openfoam.org               |
+|    \\/     M anipulation  |                                                 |
+\*---------------------------------------------------------------------------*/
+
+
+FoamFile
+{
+    version         2.0;
+    format          ascii;
+
+    root            "";
+    case            "";
+    instance        "";
+    local           "";
+
+    class           dictionary;
+    object          liggghtsCommands;
+}
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+liggghtsCommandModels
+(
+    runLiggghts
+    writeLiggghts
+);
+// ************************************************************************* //
+
+/*runLiggghtsProps
+{
+    preNo false;
+}*/
+
+writeLiggghtsProps
+{
+    writeLast on;
+    writeName "post/restart/liggghts.restartCFDEM";
+    overwrite on;
+}

tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/ISO4695/CFD/constant/polyMesh/blockMeshDict

@@ -0,0 +1,91 @@
+/*--------------------------------*- C++ -*----------------------------------*\
+| =========                 |                                                 |
+| \\      /  F ield         | OpenFOAM: The Open Source CFD Toolbox           |
+|  \\    /   O peration     | Version:  2.3.0                                 |
+|   \\  /    A nd           | Web:      www.OpenFOAM.org                      |
+|    \\/     M anipulation  |                                                 |
+\*---------------------------------------------------------------------------*/
+FoamFile
+{
+    version     2.0;
+    format      ascii;
+    class       dictionary;
+    location    "constant/polyMesh";
+    object      blockMeshDict;
+}
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+convertToMeters 1.0;
+
+vertices
+(
+    (0     0       0)
+    (1.5   0       0)
+    (1.5   0.5     0)
+    (0     0.5     0)
+    (0     0     0.5)
+    (1.5   0     0.5)
+    (1.5   0.5   0.5)
+    (0     0.5   0.5)
+);
+
+blocks
+(
+    hex (0 1 2 3 4 5 6 7)(29 9 9) simpleGrading (1 1 1)
+
+);
+
+edges
+(
+);
+
+boundary
+(
+    top
+    {
+        type wall;
+        faces
+        (
+            (3 7 6 2)
+        );
+    }
+    bottom
+    {
+        type wall;
+        faces
+        (
+            (1 5 4 0)
+        );
+    }
+    side-walls
+    {
+        type wall;
+        faces
+        (
+            (0 3 2 1)
+            (4 5 6 7)
+        );
+    }
+    inlet
+    {
+        type patch;
+        faces
+        (
+            (0 4 7 3)
+        );
+    }
+    outlet
+    {
+        type patch;
+        faces
+        (
+            (2 6 5 1)
+        );
+    }
+);
+
+mergePatchPairs
+(
+);
+
+// ************************************************************************* //

tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/ISO4695/CFD/constant/polyMesh/cylinderMesh.m4

@@ -0,0 +1,153 @@
+// blockMesh :  Block mesh description file
+/*--------------------------------*- C++ -*----------------------------------*\
+| =========                 |                                                 |
+| \\      /  F ield         | OpenFOAM: The Open Source CFD Toolbox           |
+|  \\    /   O peration     | Version:  2.3.0                                 |
+|   \\  /    A nd           | Web:      www.OpenFOAM.org                      |
+|    \\/     M anipulation  |                                                 |
+\*---------------------------------------------------------------------------*/
+FoamFile
+{
+    version     2.0;
+    format      ascii;
+    class       dictionary;
+    location    "constant/polyMesh";
+    object      blockMeshDict;
+}
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+changecom(//)changequote([,])
+define(calc, [esyscmd(perl -e 'printf ($1)')])
+define(VCOUNT, 0)
+define(vlabel, [[// ]Vertex $1 = VCOUNT define($1, VCOUNT)define([VCOUNT], incr(VCOUNT))])
+
+
+   meshGenApp blockMesh;
+   convertToMeters 1;
+
+   define(D, 0.075) //75 mm column diameter
+   define(L, 0.15)  //150 mm length
+   define(PI, 3.14159265)
+   
+   define(R, calc(D/2))
+   define(CW, calc(D/4)) //Width of middle square section
+   
+   define(CX, calc(R*cos((PI/180)*45)))
+   define(CZ, calc(R*sin((PI/180)*45)))
+   
+   define(NPS, 4) //how many cells in the square section
+   define(NPD, 2) //how many cells from square section to perimeter
+   define(NPY, 15) // how many cells from top to bottom
+
+   vertices
+   (
+    ( CW 0.0  CW) vlabel(fiveoclocksqb)
+    (-CW 0.0  CW) vlabel(sevenoclocksqb)
+    (-CW 0.0 -CW) vlabel(elevenoclocksqb)
+    ( CW 0.0 -CW) vlabel(oneoclocksqb)
+   
+    ( CX 0.0  CZ) vlabel(fiveoclockcb)
+    (-CX 0.0  CZ) vlabel(sevenoclockcb)
+    (-CX 0.0 -CZ) vlabel(elevenoclockcb)
+    ( CX 0.0 -CZ) vlabel(oneoclockcb)
+
+    ( CW L  CW) vlabel(fiveoclocksqt)
+    (-CW L  CW) vlabel(sevenoclocksqt)
+    (-CW L -CW) vlabel(elevenoclocksqt)
+    ( CW L -CW) vlabel(oneoclocksqt)
+   
+    ( CX L  CZ) vlabel(fiveoclockct)
+    (-CX L  CZ) vlabel(sevenoclockct)
+    (-CX L -CZ) vlabel(elevenoclockct)
+    ( CX L -CZ) vlabel(oneoclockct)
+   );				
+
+   blocks
+   (
+    //square block
+    hex (
+       sevenoclocksqb fiveoclocksqb oneoclocksqb elevenoclocksqb
+       sevenoclocksqt fiveoclocksqt oneoclocksqt elevenoclocksqt
+       )
+    (NPS NPS NPY)
+    simpleGrading (1 1 1)
+
+    //slice1
+    hex (
+       sevenoclockcb fiveoclockcb fiveoclocksqb sevenoclocksqb
+       sevenoclockct fiveoclockct fiveoclocksqt sevenoclocksqt
+       )
+    (NPS NPD NPY)
+    simpleGrading (1 1 1)
+
+    //slice2
+    hex (
+       sevenoclocksqb elevenoclocksqb elevenoclockcb sevenoclockcb 
+       sevenoclocksqt elevenoclocksqt elevenoclockct sevenoclockct 
+       )
+   (NPS NPD NPY)
+simpleGrading (1 1 1)
+
+   //slice3
+   hex (
+         elevenoclocksqb oneoclocksqb oneoclockcb elevenoclockcb
+         elevenoclocksqt oneoclocksqt oneoclockct elevenoclockct
+       )
+   (NPS NPD NPY)
+simpleGrading (1 1 1)
+
+   //slice4
+   hex (
+         oneoclocksqb fiveoclocksqb fiveoclockcb oneoclockcb
+         oneoclocksqt fiveoclocksqt fiveoclockct oneoclockct
+       )
+   (NPS NPD  NPY)
+simpleGrading (1 1 1)
+
+   );
+
+
+   //create the quarter circles
+   edges
+   (
+    arc fiveoclockcb sevenoclockcb (0.0 0.0 R)
+    arc sevenoclockcb elevenoclockcb (-R 0.0 0.0)
+    arc elevenoclockcb oneoclockcb (0.0 0.0 -R)
+    arc oneoclockcb fiveoclockcb (R 0.0 0.0)
+
+    arc fiveoclockct sevenoclockct (0.0 L R)
+    arc sevenoclockct elevenoclockct (-R L 0.0)
+    arc elevenoclockct oneoclockct (0.0 L -R)
+    arc oneoclockct fiveoclockct (R L 0.0)
+
+   );
+
+   patches
+   (
+    patch inlet
+    (
+    (fiveoclocksqb oneoclocksqb elevenoclocksqb sevenoclocksqb)
+     (fiveoclocksqb fiveoclockcb oneoclockcb oneoclocksqb)
+     (fiveoclockcb fiveoclocksqb sevenoclocksqb sevenoclockcb)
+     (sevenoclocksqb elevenoclocksqb elevenoclockcb sevenoclockcb)
+     (oneoclocksqb oneoclockcb elevenoclockcb elevenoclocksqb)
+    )
+
+    patch outlet
+    (
+     (fiveoclocksqt oneoclocksqt elevenoclocksqt sevenoclocksqt)
+     (fiveoclocksqt fiveoclockct oneoclockct oneoclocksqt)
+     (fiveoclockct fiveoclocksqt sevenoclocksqt sevenoclockct)
+     (sevenoclocksqt elevenoclocksqt elevenoclockct sevenoclockct)
+     (oneoclocksqt oneoclockct elevenoclockct elevenoclocksqt)
+    )
+
+    wall wall
+    (
+     (sevenoclockcb fiveoclockcb fiveoclockct sevenoclockct)
+     (sevenoclockcb sevenoclockct elevenoclockct elevenoclockcb)
+     (elevenoclockcb elevenoclockct oneoclockct oneoclockcb)
+     (oneoclockcb oneoclockct fiveoclockct fiveoclockcb)
+    )
+
+);
+

tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/ISO4695/CFD/constant/thermophysicalProperties

@@ -0,0 +1,37 @@
+/*--------------------------------*- C++ -*----------------------------------*\
+| =========                 |                                                 |
+| \\      /  F ield         | OpenFOAM: The Open Source CFD Toolbox           |
+|  \\    /   O peration     | Version:  2.3.0                                 |
+|   \\  /    A nd           | Web:      www.OpenFOAM.org                      |
+|    \\/     M anipulation  |                                                 |
+\*---------------------------------------------------------------------------*/
+FoamFile
+{
+    version     2.0;
+    format      ascii;
+    class       dictionary;
+    location    "constant";
+    object      thermophysicalProperties;
+}
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+thermoType
+{
+    type            heRhoThermo; 	//hePsiThermo;        //
+    mixture         reactingMixture;    //species and reactions are listed in chemistry file
+    transport       const;	//sutherland;         //calcualtes viscosity as a function of temperature from Stuherland coefficient As and Ts
+    thermo          hConst; 	//janaf;
+    equationOfState perfectGas;   
+    energy          sensibleInternalEnergy; //sensibleEnthalpy;   //uses enthaly in the solution
+    specie          specie;
+}
+
+chemistryReader foamChemistryReader;
+
+foamChemistryThermoFile     "$casePath/CFD/constant/foam.dat";
+
+foamChemistryFile           "$casePath/CFD/constant/foam.inp";
+
+inertSpecie     N2;        
+
+// ************************************************************************* //

tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/ISO4695/CFD/constant/transportProperties

@@ -0,0 +1,47 @@
+/*--------------------------------*- C++ -*----------------------------------*\
+| =========                 |                                                 |
+| \\      /  F ield         | OpenFOAM: The Open Source CFD Toolbox           |
+|  \\    /   O peration     | Version:  1.6                                   |
+|   \\  /    A nd           | Web:      www.OpenFOAM.org                      |
+|    \\/     M anipulation  |                                                 |
+\*---------------------------------------------------------------------------*/
+FoamFile
+{
+    version     2.0;
+    format      ascii;
+    class       dictionary;
+    location    "constant";
+    object      transportProperties;
+}
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+transportModel  Newtonian;
+
+nu              nu [ 0 2 -1 0 0 0 0 ] 1.526e-05;     // dnyamic viscosity of CO : 1.74*10^-5 [kg/ms] -- density: 1.14 kg/m3 
+                                                     // dynamic viscosity of O2 = 2,04-10^-5[kg/ms]; 
+                                                     // density of O2 = 1.4290 [kg/m^3]
+                                                     // kinematic viscosity of air (o2+n2) = 1.48e-05;
+
+kf		kf [ 1 1 -3 -1 0 0 0 ] 0.0507;         // comes from energy model
+
+Cp		Cp [ 0 2 -2 -1 0 0 0 ] 1118.15;           // comes from energy model
+
+
+// ******* Non-Newtonian transport properties ************************ //
+/*CrossPowerLawCoeffs                                 
+{
+    nu0             nu0 [ 0 2 -1 0 0 0 0 ] 1e-06;
+    nuInf           nuInf [ 0 2 -1 0 0 0 0 ] 1e-06;
+    m               m [ 0 0 1 0 0 0 0 ] 1;
+    n               n [ 0 0 0 0 0 0 0 ] 1;
+}
+
+BirdCarreauCoeffs
+{
+    nu0             nu0 [ 0 2 -1 0 0 0 0 ] 1e-06;
+    nuInf           nuInf [ 0 2 -1 0 0 0 0 ] 1e-06;
+    k               k [ 0 0 1 0 0 0 0 ] 0;
+    n               n [ 0 0 0 0 0 0 0 ] 1;
+}
+*/
+// ************************************************************************* //

tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/ISO4695/CFD/constant/turbulenceProperties

@@ -0,0 +1,20 @@
+/*--------------------------------*- C++ -*----------------------------------*\
+| =========                 |                                                 |
+| \\      /  F ield         | OpenFOAM: The Open Source CFD Toolbox           |
+|  \\    /   O peration     | Version:  2.3.0                                 |
+|   \\  /    A nd           | Web:      www.OpenFOAM.org                      |
+|    \\/     M anipulation  |                                                 |
+\*---------------------------------------------------------------------------*/
+FoamFile
+{
+    version     2.0;
+    format      ascii;
+    class       dictionary;
+    location    "constant";
+    object      turbulenceProperties;
+}
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+simulationType  laminar;
+
+// ************************************************************************* //

tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/ISO4695/CFD/system/controlDict

@@ -0,0 +1,145 @@
+/*--------------------------------*- C++ -*----------------------------------*\
+| =========                 |                                                 |
+| \\      /  F ield         | OpenFOAM: The Open Source CFD Toolbox           |
+|  \\    /   O peration     | Version:  2.3.0                                 |
+|   \\  /    A nd           | Web:      www.OpenFOAM.org                      |
+|    \\/     M anipulation  |                                                 |
+\*---------------------------------------------------------------------------*/
+FoamFile
+{
+    version     2.0;
+    format      ascii;
+    class       dictionary;
+    location    "system";
+    object      controlDict;
+}
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+application     cfdemSolverRhoPimpleChem;
+
+startFrom       startTime;
+
+startTime       0.0;
+
+stopAt          endTime;
+
+endTime         1200.0;
+
+deltaT          1;
+
+writeControl    timeStep;
+
+writeInterval   50; 
+
+purgeWrite      10;
+
+writeFormat     ascii;
+
+writePrecision  6;
+
+writeCompression off;
+
+timeFormat      general;
+
+timePrecision   6;
+
+runTimeModifiable true;
+
+adjustTimeStep  no;
+
+maxCo           0.5;
+
+maxDeltaT       0.1;
+
+
+// ************************************************************************* //
+ libs (  
+        "libfieldFunctionObjects.so"
+     );
+
+functions
+{
+    moleFrac
+    {
+        type	rhoReactionThermoMoleFractions;
+    } 
+    
+    probes1
+    {
+	type probes;
+        functionObjectLibs ("libsampling.so");
+	#include "probesDict";
+    }
+
+
+    fieldMinMax_T
+    {
+    	type            fieldMinMax;
+    	libs            ("libfieldFunctionObjects.so");
+	fields          (T);	
+	// Report the location of the field extrema
+	location   yes;
+	// Type of extrema for rank > 0 primitives
+	mode	magnitude; // magnitude | component
+     }
+    
+    fieldMinMax_Cpv
+    {
+    	type            fieldMinMax;
+    	libs            ("libfieldFunctionObjects.so");
+	fields          (Cpv);	
+	// Report the location of the field extrema
+	location   yes;
+	// Type of extrema for rank > 0 primitives
+	mode	magnitude; // magnitude | component
+     }
+     
+     fieldMinMax_partTemp
+     {	
+     	type 	fieldMinMax;
+     	libs 	("libfieldFunctionObjects.so");
+     	fields	(partTemp);
+     	location yes;
+     	mode	magnitude;
+     }
+
+    globalMassFrac
+    {          
+        type            volRegion;
+        libs ("libfieldFunctionObjects.so");
+        writeControl   	timeStep;//outputTime; 
+        writeInterval  	1;
+        log             true;
+        writeFields     false;
+        regionType      all;
+        name            c0;
+        operation       weightedVolAverage;
+        weightField     rhoeps;
+        fields
+        (
+            CO2
+            CO
+            N2
+        ); 
+    } 
+
+    globalMass
+    {          
+        type            volRegion;
+        libs ("libfieldFunctionObjects.so");
+        writeControl   timeStep;//outputTime; 
+        writeInterval   1;
+        log             true;
+        writeFields     false;
+        regionType      all;
+        name            c1;
+        operation       volIntegrate;
+        fields
+        (
+            rhoeps
+            rho
+        );
+    }
+} 
+
+// ************************************************************************* //

tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/ISO4695/CFD/system/decomposeParDict

@@ -0,0 +1,46 @@
+/*--------------------------------*- C++ -*----------------------------------*\
+| =========                 |                                                 |
+| \\      /  F ield         | OpenFOAM: The Open Source CFD Toolbox           |
+|  \\    /   O peration     | Version:  2.3.0                                 |
+|   \\  /    A nd           | Web:      www.OpenFOAM.org                      |
+|    \\/     M anipulation  |                                                 |
+\*---------------------------------------------------------------------------*/
+FoamFile
+{
+    version     2.0;
+    format      ascii;
+    class       dictionary;
+    location    "system";
+    object      decomposeParDict;
+}
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+numberOfSubdomains 2;
+
+//method          scotch;
+method simple;
+
+simpleCoeffs
+{
+    n               (2 1 1);
+    delta           0.001;
+}
+
+hierarchicalCoeffs
+{
+    n               ( 1 1 1 );
+    delta           0.001;
+    order           xyz;
+}
+
+manualCoeffs
+{
+    dataFile        "";
+}
+
+distributed     no;
+
+roots           ( );
+
+
+// ************************************************************************* //

tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/ISO4695/CFD/system/fvOptions

@@ -0,0 +1,30 @@
+/*--------------------------------*- C++ -*----------------------------------*\
+| =========                 |                                                 |
+| \\      /  F ield         | OpenFOAM: The Open Source CFD Toolbox           |
+|  \\    /   O peration     | Version:  2.3.0                                 |
+|   \\  /    A nd           | Web:      www.OpenFOAM.org                      |
+|    \\/     M anipulation  |                                                 |
+\*---------------------------------------------------------------------------*/
+FoamFile
+{
+    version     2.0;
+    format      ascii;
+    class       dictionary;
+    location    "system";
+    object      fvOptions;
+}
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+limitedTemperature
+{
+    type        limitTemperature;
+    active      yes;
+    limitTemperatureCoeffs
+    {
+        active          yes;
+        selectionMode   all;
+        Tmin     1200;
+        Tmax     2500;
+    }
+} 
+
+

tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/ISO4695/CFD/system/fvSchemes

@@ -0,0 +1,83 @@
+/*--------------------------------*- C++ -*----------------------------------*\
+| =========                 |                                                 |
+| \\      /  F ield         | OpenFOAM: The Open Source CFD Toolbox           |
+|  \\    /   O peration     | Version:  2.3.0                                 |
+|   \\  /    A nd           | Web:      www.OpenFOAM.org                      |
+|    \\/     M anipulation  |                                                 |
+\*---------------------------------------------------------------------------*/
+FoamFile
+{
+    version     2.0;
+    format      ascii;
+    class       dictionary;
+    location    "system";
+    object      fvSchemes;
+}
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+ddtSchemes
+{
+    default         Euler;
+}
+
+gradSchemes
+{
+    default         Gauss linear;
+    grad(p)         cellMDLimited leastSquares 0.5;
+    grad(U)         cellMDLimited leastSquares 0.5; //cellLimited Gauss linear 1; //
+    grad(h)	    cellMDLimited leastSquares 0.5;
+    grad(e)	    cellMDLimited leastSquares 0.5;
+}
+
+divSchemes
+{
+    default         Gauss linear;
+
+    div(phi,U)         Gauss limitedLinear 1;	//Gauss linear; //Gauss limitedLinear 1; // //Gauss limitedLinearV 1; //
+    div(phid,p)        Gauss limitedLinear 1; 	//Gauss upwind; //Gauss limitedLinearV 1;
+    div(phi,K)         Gauss limitedLinear 1;    
+    div(phi,h)         Gauss limitedLinear 1;	//Gauss upwind;
+    div(phi,k)         Gauss limitedLinear 1;	//Gauss upwind;
+    div(phi,epsilon)   Gauss limitedLinear 1;	//Gauss upwind;
+    div(U)             Gauss limitedLinear 1;
+    div(phi,Yi_h)   Gauss multivariateSelection 
+    { 
+        CO limitedLinear01 1; 
+        H2 limitedLinear01 1; 
+        N2 limitedLinear01 1; 
+        H2O limitedLinear01 1; 
+        CO2 limitedLinear01 1;
+        h limitedLinear 1; 
+        e limitedLinear 1;
+    } 
+    // div((muEff*dev2(T(grad(U)))))           Gauss linear;
+    div((viscousTerm*dev2(grad(U).T())))    Gauss linear;
+    div((thermo:mu*dev(grad(U).T())))       Gauss linear;
+    div((nuEff*dev2(T(grad(U)))))           Gauss linear;
+    div(phi,T)	Gauss limitedLinear 1;
+}
+
+laplacianSchemes
+{
+    default         Gauss linear corrected; //Gauss linear orthogonal;
+}
+
+interpolationSchemes
+{
+    default         linear;
+    interpolate(U)  linear;
+}
+
+snGradSchemes
+{
+    default         corrected; //orthogonal;
+}
+
+fluxRequired
+{
+    default         no;
+    p               ;
+}
+
+
+// ************************************************************************* //

tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/ISO4695/CFD/system/fvSolution

@@ -0,0 +1,131 @@
+/*--------------------------------*- C++ -*----------------------------------*\
+| =========                 |                                                 |
+| \\      /  F ield         | OpenFOAM: The Open Source CFD Toolbox           |
+|  \\    /   O peration     | Version:  2.3.0                                 |
+|   \\  /    A nd           | Web:      www.OpenFOAM.org                      |
+|    \\/     M anipulation  |                                                 |
+\*---------------------------------------------------------------------------*/
+FoamFile
+{
+    version     2.0;
+    format      ascii;
+    class       dictionary;
+    location    "system";
+    object      fvSolution;
+}
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+solvers
+{
+    p
+    {
+        solver          PCG;
+        preconditioner  DIC;
+        tolerance       1e-6;
+        relTol          0.01;
+        /*solver          GAMG; 
+        tolerance       1e-06;
+        relTol          0.01;
+        smoother        GaussSeidel;
+        nPreSweeps      0;
+        nPostSweeps     2;
+        nFinestSweeps   2;
+        cacheAgglomeration on;
+        nCellsInCoarsestLevel 10;
+        agglomerator    faceAreaPair;
+        mergeLevels     1; */
+    }
+
+    pFinal
+    {
+        $p;
+        tolerance       1e-06;
+        relTol          0;
+    }
+    
+    "(rho|G)"
+    {
+        solver          PCG;
+        preconditioner  DIC;
+        tolerance       1e-6;
+        relTol          0.01;
+        /*solver		smoothSolver;
+        smoother	symGaussSeidel;
+        tolerance	1e-6;
+        relTol 		0.1;
+        nSweeps		3;*/
+    }
+    
+    "(rho|G)Final"
+    {
+	$rho;
+        tolerance       1e-06;
+        relTol          0;
+    }
+    
+    "(U|h|e|R|k|epsilon)"
+    {
+        solver          smoothSolver;
+        smoother        symGaussSeidel;
+        tolerance       1e-05;
+        relTol          0.1;
+    }
+
+    "(U|h|e|R|k|epsilon)Final"
+    {
+        $U;
+        tolerance       1e-05;
+        relTol          0;
+    }
+    
+    "(Yi|CO|CO2|H2|H2O|N2)"
+    {
+        solver          smoothSolver;
+        smoother        symGaussSeidel;
+        tolerance       1e-06;
+        relTol          0.01;
+	maxIter		100;
+    }
+
+    "(Yi|CO|CO2|H2|H2O|N2)Final"
+    {
+        $Yi;
+        tolerance       1e-06;
+        relTol          0;
+	maxIter		100;
+    }
+    
+    T
+    {
+        solver          PBiCG;
+        preconditioner  DILU;
+        tolerance       1e-8;
+        relTol          0;
+    }
+}
+
+PIMPLE
+{
+    momentumPredictor yes;
+    nOuterCorrectors 5;
+    nCorrectors     2;
+    nNonOrthogonalCorrectors 0;
+    rhoMin	rhoMin [ 1 -3 0 0 0 ] 0.4;
+    rhoMax	rhoMax [ 1 -3 0 0 0 ] 2.0;
+}
+
+relaxationFactors
+{
+    fields
+    {
+    	T	0.5;
+    	"(Yi|CO|CO2|H2|H2O|N2)" 0.6;
+    	p	0.6;	
+    }
+    equations
+    {
+        ".*"            0.8;
+        "(h|e).*"	0.5;
+    }
+}
+
+// ************************************************************************* //

tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/ISO4695/CFD/system/probesDict

@@ -0,0 +1,47 @@
+/*--------------------------------*- C++ -*----------------------------------*\
+| =========                 |                                                 |
+| \      /  F ield         | OpenFOAM: The Open Source CFD Toolbox           |
+|  \    /   O peration     | Version:  2.1.x                                 |
+|   \  /    A nd           | Web:      www.OpenFOAM.org                      |
+|    \/     M anipulation  |                                                 |
+\*---------------------------------------------------------------------------*/
+FoamFile
+{
+	version		2.0;
+	format		ascii;
+	class		dictionary;
+	object		probesDict;
+}
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+
+
+fields
+(
+	rho
+	p
+	T
+	Cpv
+	N2
+	CO2
+	CO
+	ModSpeciesMassField_N2
+	ModSpeciesMassField_CO2
+	ModSpeciesMassField_CO
+	X_CO
+	X_CO2
+);
+
+writeControl   timeStep;
+writeInterval  50;
+
+
+// Locations to be probed.
+probeLocations
+(
+	(7.0 2.5 2.5)
+        (8.0 2.5 2.5)
+        (1.0 2.5 2.5)
+);
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //

tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/ISO4695/DEM/in.liggghts_init

@@ -0,0 +1,58 @@
+# Particle insertion into domain
+atom_style      granular
+atom_modify     map array
+echo            both
+
+communicate     single vel yes
+
+boundary        f f f
+newton          off
+
+units           si
+processors      2 1 1
+
+region          reg block 0. 1.5 0. 0.5 0. 0.5 units box
+create_box      1 reg
+
+neighbor        0.0005 bin
+neigh_modify    delay 0 
+
+# Material properties required for granular pair styles
+fix         m1 all property/global youngsModulus peratomtype 5.e6
+fix         m2 all property/global poissonsRatio peratomtype 0.45
+fix         m3 all property/global coefficientRestitution peratomtypepair 1 0.3
+fix         m4 all property/global coefficientFriction peratomtypepair 1 0.5
+
+# pair style
+pair_style  gran model hertz tangential history # Hertzian without cohesion
+pair_coeff  * *
+
+# timestep, gravity
+timestep    1e-2
+fix         gravi all gravity 0.0 vector 0.0 -1.0 0.0
+
+# walls
+fix     xwalls1 all wall/gran model hertz tangential history primitive type 1 xplane 0.0
+fix     xwalls2 all wall/gran model hertz tangential history primitive type 1 xplane 1.5
+fix     ywalls1 all wall/gran model hertz tangential history primitive type 1 yplane 0.0
+fix     ywalls2 all wall/gran model hertz tangential history primitive type 1 yplane 0.5
+fix     zwalls1 all wall/gran model hertz tangential history primitive type 1 zplane 0.0
+fix     zwalls2 all wall/gran model hertz tangential history primitive type 1 zplane 0.5
+
+# create single particle in a specific spot
+create_atoms 1 single 0.75 0.25 0.25 units box
+set atom 1 diameter 0.01106028 density 4300 vx 0 vy 0 vz 0
+
+# screen output
+compute         rke all erotate/sphere
+thermo_style    custom step atoms ke c_rke vol 
+thermo          1000
+thermo_modify   lost ignore norm no
+compute_modify  thermo_temp dynamic yes
+
+# insert the first particles so that dump is not empty
+run     1
+dump    dmp all custom 100 post/dump.liggghts_init id type x y z vx vy vz fx fy fz radius mass 
+
+run        10 upto 
+write_restart   post/restart/liggghts.restart

tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/ISO4695/DEM/in.liggghts_run

@@ -0,0 +1,201 @@
+# Pour granular particles into chute container, then induce flow
+log             ../DEM/log.liggghts
+thermo_log      ../DEM/post/thermo.txt
+
+atom_style      granular
+atom_modify     map array
+communicate     single vel yes
+
+boundary        f f f
+newton          off
+
+units           si
+processors      2 1 1
+
+# read the restart file
+read_restart    ../DEM/post/restart/liggghts.restart
+
+neighbor        0.0005 bin
+neigh_modify    delay 0
+
+# Material properties required for granular pair styles
+
+fix         m1 all property/global youngsModulus peratomtype 5.e6
+fix         m2 all property/global poissonsRatio peratomtype 0.45
+fix         m3 all property/global coefficientRestitution peratomtypepair 1 0.3
+fix         m4 all property/global coefficientFriction peratomtypepair 1 0.5
+
+# pair style
+pair_style  gran model hertz tangential history # Hertzian without cohesion
+pair_coeff  * *
+
+# timestep, gravity
+timestep    0.02
+fix         gravi all gravity 9.81 vector 0.0 -1.0 0.0
+
+# walls
+fix     xwalls1 all wall/gran model hertz tangential history primitive type 1 xplane 0.0
+fix     xwalls2 all wall/gran model hertz tangential history primitive type 1 xplane 1.5
+fix     ywalls1 all wall/gran model hertz tangential history primitive type 1 yplane 0.0
+fix     ywalls2 all wall/gran model hertz tangential history primitive type 1 yplane 0.5
+fix     zwalls1 all wall/gran model hertz tangential history primitive type 1 zplane 0.0
+fix     zwalls2 all wall/gran model hertz tangential history primitive type 1 zplane 0.5
+
+# Thermal properties
+fix 		ftco all property/global thermalConductivity peratomtype 1.4 
+fix 		ftca all property/global thermalCapacity peratomtype 3000
+
+###############################################
+
+# cfd coupling
+fix     cfd all couple/cfd couple_every 50 mpi
+fix     cfd2 all couple/cfd/force
+
+# this one invokes heat transfer calculation, transfers per-particle temperature and adds convective heat flux to particles
+fix	tconv all couple/cfd/convection T0 1221
+
+# this should invoke chemistry
+fix     cfd3 all couple/cfd/chemistry n_species 3 species_names CO CO2 N2 n_diff 1 diffusant_names CO
+
+# Activate for 3-layer unreacted core shrink model
+fix     cfd5 all chem/shrink/core speciesA CO molMassA 0.02801 speciesC CO2 molMassC 0.04401 scale_reduction_rate 10.0 screen yes
+
+# Chemical properties for unreacted shrink core (activate only when chem/shrink/core is active)
+fix     k0_CO all property/atom k0_cfd5 vector yes no no 17 25 2700
+fix     Ea_CO all property/atom Ea_cfd5 vector yes no no 69488 73674 113859
+
+# particle porosity/tortuosity/pore diameter
+fix     porosity 	all property/atom   porosity_ 	    vector yes no no 0.65 0.31 0.16 0.15
+fix     tortuosity 	all property/global tortuosity_     scalar 3
+fix     pore_diameter   all property/global pore_diameter_  scalar 5.5e-7 
+
+# define layer properties
+fix     LayerRelRadii all property/atom relRadii vector yes no no  1.0 0.998 0.995 0.98
+
+### define fix for mass layer - initial testing
+fix	LayerMasses all property/atom massLayer vector yes no no 0. 0. 0. 0.
+fix	LayerDennsities all property/atom density_all vector yes no no 7870. 5740. 5170. 5240.
+
+## define fix for rho_eff and fracRed - initialize as zero
+fix fracRed all property/atom fracRed_all vector yes no no 0. 0. 0.
+fix rhoeff all property/atom rhoeff vector yes no no 0. 0. 0. 0.
+
+###############
+# Write data into files for post-processing
+
+variable WI equal 10
+variable time equal time
+variable m1 equal mass[1]
+variable rp   equal radius[1]
+variable rho1 equal mass[1]/((4/3)*PI*radius[1]*radius[1]*radius[1])
+fix printmass all print ${WI} "${time} ${m1} ${rho1} ${rp}" file mass_rho_rad.txt title "#time mass rho rad_par"
+
+# compute kinetic energy of particles to see if they are moving changing
+compute  KinEn all ke
+variable ke_tot	equal c_KinEn
+
+# print total kinetic energy
+fix	printCompute all print ${WI} "${time} ${ke_tot}" file printKE.txt title "#time ke_tot"
+
+compute Ea_CO all reduce sum f_Ea_CO[1] f_Ea_CO[2] f_Ea_CO[3]
+fix	Ea	all ave/time 1 1 1 c_Ea_CO[1] c_Ea_CO[2] c_Ea_CO[3]
+variable Ea1	equal f_Ea[1]
+variable Ea2	equal f_Ea[2]
+variable Ea3	equal f_Ea[3]
+
+compute k0CO all reduce sum f_k0_CO[1] f_k0_CO[2] f_k0_CO[3]
+fix	k0   all ave/time 1 1 1 c_k0CO[1] c_k0CO[2] c_k0CO[3]
+variable k01 equal f_k0[1]
+variable k02 equal f_k0[2]
+variable k03 equal f_k0[3]
+
+fix printk0Ea all print ${WI} "${time} ${Ea1} ${Ea2} ${Ea3} ${k01} ${k02} ${k03}" file k0Ea.dat title "#time Ea1 Ea2 Ea3 k01 k02 k03"
+
+###############
+# Print out values affecting chemical reduction into specified folder for given time
+# Diffusion Coefficient for CO and H2
+
+compute COdiff all reduce sum f_CO_diffCoeff
+fix 	diffField_CO all ave/time 1 1 1 c_COdiff
+variable CO_diffCo equal f_diffField_CO
+
+fix	printDCoeff all print ${WI} "${time} ${CO_diffCo}" file DiffCoeff.dat title "#time CO_diffCoeff"
+
+###############
+# Specific Resistance terms depending on reacting gases
+
+compute ACOd1 all reduce sum f_Aterm_cfd5[1] f_Aterm_cfd5[2] f_Aterm_cfd5[3]
+fix	ACOd1 all ave/time 1 1 1 c_ACOd1[1] c_ACOd1[2] c_ACOd1[3]
+variable a_CO_1 equal f_ACOd1[1]
+variable a_CO_2 equal f_ACOd1[2]
+variable a_CO_3 equal f_ACOd1[3]
+
+compute BCOd1 all reduce sum f_Bterm_cfd5[1] f_Bterm_cfd5[2] f_Bterm_cfd5[3]
+fix	BCOd1 all ave/time 10 1 10 c_BCOd1[1] c_BCOd1[2] c_BCOd1[3]
+variable b_CO_1 equal f_BCOd1[1]
+variable b_CO_2 equal f_BCOd1[2]
+variable b_CO_3 equal f_BCOd1[3]
+
+compute MCOd1 all reduce sum f_Massterm_cfd5
+fix	MTCOd1 all ave/time 10 1 10 c_MCOd1
+variable mt_CO equal f_MTCOd1
+
+fix printAterm all print ${WI} "${time} ${a_CO_1} ${a_CO_2} ${a_CO_3}" file Aterm.dat title "#time a_CO_1 aCO_2 a_CO_3"
+
+fix printBterm all print ${WI} "${time} ${b_CO_1} ${b_CO_2} ${b_CO_3}" file Bterm.dat title "#time b_CO_1 b_CO_2 b_CO_3"
+
+fix printMassTerm all print ${WI} "${time} ${mt_CO}" file MassTerm.dat title "#time mt_CO"
+
+# Print out fractional reduction for specific diameter ranges as well as total fractional reduction
+
+###############
+# print out rate change of mass for gaseous reactant
+compute dmdot all reduce sum f_dmA_cfd5[1] f_dmA_cfd5[2] f_dmA_cfd5[3]
+fix	dmA_val all ave/time 1 1 1 c_dmdot[1] c_dmdot[2] c_dmdot[3]
+variable dmdot_1 equal f_dmA_val[1]
+variable dmdot_2 equal f_dmA_val[2]
+variable dmdot_3 equal f_dmA_val[3]
+
+fix printdmdot all print ${WI} "${time} ${dmdot_1} ${dmdot_2} ${dmdot_3}" file dmdot.dat title "#time dmdot_1 dmdot_2 dmdot_3"
+
+compute fr_1 all reduce sum f_fracRed[1] f_fracRed[2] f_fracRed[3]
+fix	fr_d1 all ave/time 1 1 1 c_fr_1[1] c_fr_1[2] c_fr_1[3]
+variable fr_d1_1 equal f_fr_d1[1]
+variable fr_d1_2 equal f_fr_d1[2]
+variable fr_d1_3 equal f_fr_d1[3]
+
+# Calculate total fractional reduction to be written into the dump file for postProcessing/graphical representation
+variable frOV_d1 equal 1/9*(f_fr_d1[3])+2/9*(f_fr_d1[2])+6/9*(f_fr_d1[1])
+
+fix printfr1 all print ${WI} "${time} ${fr_d1_1} ${fr_d1_2} ${fr_d1_3} ${frOV_d1}" file fr_d1.dat title "#time fr_d1_1 fr_d1_2 fr_d1_3 fr_overall_d1"
+
+###############################################
+## Check Layer Radii and Write them to files ###
+compute layerRad1 all reduce sum f_LayerRelRadii[1]   
+fix     redRad1 all ave/time 1 1 1 c_layerRad1 
+variable rr1 equal f_redRad1
+
+compute layerRad2 all reduce sum f_LayerRelRadii[2]
+fix     redRad2 all ave/time 1 1 1 c_layerRad2 
+variable rr2 equal f_redRad2
+
+compute layerRad3 all reduce sum f_LayerRelRadii[3]
+fix     redRad3 all ave/time 1 1 1 c_layerRad3 
+variable rr3 equal f_redRad3
+
+compute layerRad4 all reduce sum f_LayerRelRadii[4]
+fix     redRad4 all ave/time 1 1 1 c_layerRad4 
+variable rr4 equal f_redRad4
+
+fix printRelRadii all print ${WI} "${time} ${rr1} ${rr2} ${rr3} ${rr4}" file relRadii.dat title "#time relRad_1 relRad_2 relRad_3 relRad_4"
+###############
+
+# screen output
+compute         rke all erotate/sphere
+thermo_style    custom step atoms ke c_rke vol
+thermo          10
+thermo_modify   lost ignore norm no
+compute_modify  thermo_temp dynamic yes
+
+dump	dmp all custom 100 ../DEM/post/dump*.liggghts_run id type x y z vx vy vz fx fy fz radius mass f_fracRed[1] f_fracRed[2] f_fracRed[3]
+run         1

tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/ISO4695/README

@@ -0,0 +1,6 @@
+Keq W-> Fe
+	Keq_ = exp(2744.63/T-2.946);
+    M-> W
+    	Keq_ = exp(-3585.64/T+4.58);
+    H-> M
+    	Keq_ = exp(3968.37/T+3.94);

tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/ISO4695/grepScript.sh

@@ -0,0 +1,16 @@
+#!/bin/bash
+#- source CFDEM env vars
+. ~/.bashrc
+
+#- include functions
+source $CFDEM_PROJECT_DIR/etc/functions.sh
+
+casePath="$(dirname "$(readlink -f ${BASH_SOURCE[0]})")"
+
+cd $casePath
+grep -E 'pdensity' log_ISO4695 > pdensity.txt
+grep -E 'porosity' log_ISO4695 > porosity.txt
+grep -E 'active layers' log_ISO4695 > activeLayers.txt
+grep -E 'rhoeff_' log_ISO4695 > rhoeff.txt
+grep -E 'pmass' log_ISO4695 > pmass.txt
+grep -E 'pdensity after mass reduction =' log_ISO4695 > densityARed.txt

tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/ISO4695/parCFDDEMrun.sh

@@ -0,0 +1,96 @@
+#!/bin/bash
+
+#===================================================================#
+# allrun script for testcase as part of test routine 
+# run settlingTest CFD part
+# Christoph Goniva - Feb. 2011
+#===================================================================#
+
+#- source CFDEM env vars
+. ~/.bashrc
+
+#- include functions
+source $CFDEM_PROJECT_DIR/etc/functions.sh
+
+#--------------------------------------------------------------------------------#
+#- define variables
+casePath="$(dirname "$(readlink -f ${BASH_SOURCE[0]})")"
+logpath=$casePath
+headerText="ISO4695"
+logfileName="log_$headerText"
+solverName="cfdemSolverRhoPimpleChem"
+nrProcs="2"
+machineFileName="none"   # yourMachinefileName | none
+debugMode="off"          # on | off| strict
+testHarnessPath="$CFDEM_TEST_HARNESS_PATH"
+runOctave="false"
+postproc="false"
+
+#--------------------------------------------------------------------------------#
+
+#- call function to run a parallel CFD-DEM case
+parCFDDEMrun $logpath $logfileName $casePath $headerText $solverName $nrProcs $machineFileName $debugMode
+
+
+if [ $runOctave == "true" ]
+    then
+        #------------------------------#
+        #  octave
+
+        #- change path
+        cd octave
+
+        #- rmove old graph
+        rm cfdemSolverPiso_ErgunTestMPI.eps
+
+        #- run octave
+        octave totalPressureDrop.m
+
+        #- show plot 
+        evince cfdemSolverPiso_ErgunTestMPI.eps
+
+        #- copy log file to test harness
+        cp ../../$logfileName $testHarnessPath
+        cp cfdemSolverPiso_ErgunTestMPI.eps $testHarnessPath
+fi
+    
+if [ $postproc == "true" ]
+  then
+
+    #- keep terminal open (if started in new terminal)
+    echo "simulation finished? ...press enter to proceed"
+    read
+
+    #- get VTK data from liggghts dump file
+    cd $casePath/DEM/post
+    python -i $CFDEM_LPP_DIR/lpp.py dump*.liggghts_run
+
+    #- get VTK data from CFD sim
+    cd $casePath/CFD
+    reconstructPar
+    foamToVTK                                                   #- serial run of foamToVTK
+    #source $CFDEM_SRC_DIR/lagrangian/cfdemParticle/etc/functions.sh                       #- include functions
+    #pseudoParallelRun "foamToVTK" $nrPostProcProcessors          #- pseudo parallel run of foamToVTK
+
+    #- start paraview
+    paraview
+ 
+ #- keep terminal open (if started in new terminal)
+    echo "...press enter to clean up case"
+    echo "press Ctr+C to keep data"
+    read
+
+fi
+
+#- clean up case
+#echo "deleting data at: $casePath :\n"
+#source $WM_PROJECT_DIR/bin/tools/CleanFunctions
+#cd $casePath/CFD
+#cleanCase
+#rm -r $casePath/CFD/clockData
+#rm $casePath/DEM/post/*.*
+#touch $casePath/DEM/post/.gitignore
+#rm $casePath/DEM/post/restart/*.*
+#rm $casePath/DEM/post/restart/liggghts.restartCFDEM*
+#touch $casePath/DEM/post/restart/.gitignore
+#echo "done"

tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/ISO4695/parDEMrun.sh

@@ -0,0 +1,30 @@
+#!/bin/bash
+
+#===================================================================#
+# DEMrun script for ErgunTestMPI testcase
+# init ErgunTestMPI
+# Christoph Goniva - July 2014
+#===================================================================#
+
+#- source CFDEM env vars
+. ~/.bashrc
+
+#- include functions
+source $CFDEM_PROJECT_DIR/etc/functions.sh
+
+echo "starting DEM run in parallel..."
+#--------------------------------------------------------------------------------#
+#- define variables
+casePath="$(dirname "$(readlink -f ${BASH_SOURCE[0]})")"
+logpath="$casePath"
+headerText="run_liggghts_init_DEM"
+logfileName="log_$headerText"
+solverName="in.liggghts_init"
+nrProcs=2
+machineFileName="none"
+debugMode="off"
+#--------------------------------------------------------------------------------#
+
+#- call function to run DEM case
+parDEMrun $logpath $logfileName $casePath $headerText $solverName $nrProcs $machineFileName $debugMode
+

tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/ISO4695/postrun.sh

@@ -0,0 +1,19 @@
+#!/bin/bash
+#- source CFDEM env vars
+. ~/.bashrc
+
+#- include functions
+source $CFDEM_PROJECT_DIR/etc/functions.sh
+
+casePath="$(dirname "$(readlink -f ${BASH_SOURCE[0]})")"
+
+#- get VTK data from liggghts dump file
+cd $casePath/DEM/post
+python -i $CFDEM_LPP_DIR/lpp.py dump*.liggghts_run
+
+#- get VTK data from CFD sim
+cd $casePath/CFD
+reconstructPar
+foamToVTK
+
+

tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/ISO4695/prerun.sh

@@ -0,0 +1,13 @@
+#!/bin/bash
+
+#- define variables
+casePath="$(dirname "$(readlink -f ${BASH_SOURCE[0]})")"
+
+# check if mesh was built
+if [ -f "$casePath/CFD/constant/polyMesh/boundary" ]; then
+    echo "mesh was built before - using old mesh"
+else
+    echo "mesh needs to be built"
+    cd $casePath/CFD
+    blockMesh
+fi

tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/ISO4695/run.config

@@ -0,0 +1,19 @@
+{
+  "type" : "CFDEMcoupling",
+  "runs" : [
+    {
+      "name" : "liggghts-init",
+      "input_script" : "DEM/in.liggghts_init",
+      "type" : "liggghts/serial"
+    },
+    {
+      "name" : "cfdemrun",
+      "depends_on" : "liggghts-init",
+      "solver" : "cfdemSolverPiso",
+      "type" : "CFDEMcoupling/mpi",
+      "nprocs" : 2,
+      "pre_scripts" : ["prerun.sh"],
+      "post_scripts" : ["postrun.sh"]
+    }
+  ]
+}

tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/ISO4695/runLiseScript

@@ -0,0 +1,19 @@
+#!/bin/bash
+#PBS -o fb.out
+#PBS -V
+#PBS -k oe
+#PBS -j oe
+#PBS -l nodes=1:ppn=4
+#PBS -l walltime=24:00:00
+#PBS -m ae
+#PBS -M mustafa_efe.kinaci@jku.at
+
+source ~/.bashrc
+source /apps/openfoam-4.0/OpenFOAM-4.x-version-4.0/etc/bashrc
+source $HOME/CFDEM/CFDEMcoupling/etc/bashrc
+module add icc gcc
+
+caseDir=$HOME/CFDEM/CFDEMcoupling/tutorials/cfdemSolverRhoPimpleChem/ISO4695
+cd $caseDir
+
+./Allrun.sh