Modify Case for GOD0k1 30CO6H2

..updated it to the latest version of LIGGGHTS and CFDEMcoupling.

tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/Allrun.sh

@@ -1,8 +1,9 @@
 #!/bin/bash
 
 #===================================================================#
-# allrun script for testcase
+# allrun script for testcase as part of test routine 
-# M. Efe Kinaci - Sep 2018
+# run settlingTest
+# Christoph Goniva - Sept. 2010
 #===================================================================#
 
 #- source CFDEM env vars

tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/0/CO

@@ -17,7 +17,7 @@ FoamFile
 
 dimensions      [0 0 0 0 0 0 0];
 
-internalField   uniform	0.31018; // 30%;
+internalField   uniform	0.3101580355;
 
 boundaryField
 {
@@ -38,8 +38,8 @@ boundaryField
 
     inlet
     {
-        type            fixedValue;
+	type            fixedValue;
-        value           uniform 0.31018;
+	value		uniform	0.3101580355;
     }
 
     outlet

tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/0/CO2

@@ -17,7 +17,7 @@ FoamFile
 
 dimensions      [0 0 0 0 0 0 0];
 
-internalField   uniform 0.064981; // 4%;
+internalField   uniform 0.0649770565;
 
 boundaryField
 {
@@ -38,8 +38,8 @@ boundaryField
 
     inlet
     {
-        type            fixedValue;
+	type            fixedValue;
-        value           uniform 0.064981;
+	value		uniform 0.0649770565;
     }
 
     outlet

tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/0/H2

@@ -17,7 +17,7 @@ FoamFile
 
 dimensions      [0 0 0 0 0 0 0];
 
-internalField   uniform	0.0044638; //6%;
+internalField   uniform	0.0044735397;
 
 boundaryField
 {
@@ -38,8 +38,8 @@ boundaryField
 
     inlet
     {
-        type            fixedValue;
+	type            fixedValue;
-        value           uniform 0.0044638;
+	value		uniform 0.0044735397;
     }
 
     outlet

tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/0/H2O

@@ -17,7 +17,7 @@ FoamFile
 
 dimensions      [0 0 0 0 0 0 0];
 
-internalField   uniform 0.00001;
+internalField   uniform 0.0;
 
 boundaryField
 {
@@ -38,8 +38,7 @@ boundaryField
 
     inlet
     {
-        type            fixedValue;
+	type            zeroGradient;
-        value           uniform 0.00001;
     }
 
     outlet

tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/0/N2

@@ -17,7 +17,7 @@ FoamFile
 
 dimensions      [0 0 0 0 0 0 0];
 
-internalField   uniform 0.62036; //60 %;
+internalField   uniform 0.6203913683;
 
 boundaryField
 {
@@ -39,7 +39,7 @@ boundaryField
     inlet
     {
         type            fixedValue;
-        value           uniform 0.62036;
+        value		uniform 0.6203913683;
     }
 
     outlet

tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/0/T

@@ -38,7 +38,8 @@ boundaryField
 
     inlet
     {
-        type            zeroGradient;
+        type            fixedValue;
+        value		uniform 1223.15;
     }
 
     outlet

tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/0/U

@@ -23,15 +23,15 @@ boundaryField
 {
     top
     {
-	    type		slip;
+	type		zeroGradient;
     }
     bottom
     {
-	    type		slip;
+	type		zeroGradient;
     }
     side-walls
     {
-	    type		slip;
+	type		zeroGradient;
     }
     inlet
     {

tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/0/p

@@ -23,15 +23,15 @@ boundaryField
 {
     top
     {
-        type            slip;
+        type            zeroGradient;
     }
     bottom
     {
-        type            slip;
+        type            zeroGradient;
     }
     side-walls
     {
-        type            slip;
+        type            zeroGradient;
     }
     inlet
     {

tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/0/p.org

@@ -23,17 +23,17 @@ boundaryField
 {
     top
     {
-        type            slip;
+        type            zeroGradient;
     }
 
     bottom
     {
-        type            slip;
+        type            zeroGradient;
     }
 
     side-walls
     {
-        type            slip;
+        type            zeroGradient;
     }
 
     inlet

tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/0/voidfraction

@@ -38,7 +38,8 @@ boundaryField
 
     inlet
     {
-        type            zeroGradient;
+        type            fixedValue;
+	value		$internalField;
     }
 
     outlet

tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/constant/chemistryProperties

@@ -17,6 +17,7 @@ FoamFile
 
 chemistry       off; //on;
 
+/*
 chemistryType
 {
     chemistrySolver   ode;
@@ -35,7 +36,7 @@ odeCoeffs
 {
     solver          seulex;
     eps             0.05;
-}
+} */
 
 
 // ************************************************************************* //

tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/constant/combustionProperties

@@ -15,7 +15,7 @@ FoamFile
 }
 // * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
 
-combustionModel  PaSR<rhoChemistryCombustion>;
+combustionModel   noCombustion<rhoThermoCombustion>; //PaSR<rhoChemistryCombustion>;  //PaSR<psiChemistryCombustion>;
 
 active  false; //true;
 
@@ -23,6 +23,7 @@ noCombustionCoeffs
 { 
 }
 
+
 PaSRCoeffs
 {
     Cmix                1.0;

tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/constant/couplingProperties

@@ -26,16 +26,13 @@ FoamFile
 //===========================================================================//
 // sub-models & settings
 
-//syncMode false;
-//verbose;
-
 modelType "A"; // A or B
 
-couplingInterval 100;
+couplingInterval 50;
 
 voidFractionModel divided;//centre;//
 
-locateModel engine;//turboEngineM2M;//
+locateModel engine;	//turboEngineM2M;//
 
 meshMotionModel noMeshMotion;
 
@@ -49,36 +46,24 @@ dataExchangeModel twoWayMPI;//twoWayM2M;//twoWayFiles;//oneWayVTK;//
 
 averagingModel dilute;	//dense;////
 
-clockModel off;		//standardClock;//off;
+clockModel off;//standardClock;//off;
 
-smoothingModel off;	//localPSizeDiffSmoothing;// constDiffSmoothing; //
+smoothingModel off;// localPSizeDiffSmoothing;// constDiffSmoothing; //
 
 forceModels
 (
-    //GidaspowDrag
+    GidaspowDrag
-    //BeetstraDrag
-    //DiFeliceDrag
     gradPForce
     viscForce
-    // KochHillDrag
-    //DEMbasedDrag
-    //RongDrag
-    //Archimedes
-    //volWeightedAverage
-    //totalMomentumExchange
-    //particleCellVolume
-    //fieldTimeAverage
-    //LaEuScalarTemp
 );
 
 energyModels
 (
-	//energyModel
+	heatTransferGunn
-	//heatTransferGunn
+	reactionHeat	
-	//reactionHeat	
 );
 
-thermCondModel off;//SyamlalThermCond;//thermCondModel;
+thermCondModel SyamlalThermCond;	
 
 chemistryModels	
 (
@@ -100,19 +85,33 @@ turbulenceModelType "turbulenceProperties";//"LESProperties";//
 reactionHeatProps
 {
     reactionHeatName            "reactionHeat";
+    verbose			false;
+}
+
+heatTransferGunnProps
+{
+    partTempName "Temp";
+    partHeatFluxName "convectiveHeatFlux";
+    calcPartTempField true;
+    partRefTemp 1223.15;
+    implicit true;
+    verbose false;
+    interpolation false;
 }
 
 speciesProps
 {
-	ChemistryFile 		"$FOAM_CASE/constant/foam.inp";
+	ChemistryFile 		"$casePath/CFD/constant/foam.inp";
 	Nevery			1;
-	verbose			true;
+	verbose			false;
+	interpolation 		false;
 }
 
 diffusionCoefficientsProps
 {
-	verbose			false;        
+	verbose			false;   
-	ChemistryFile 		"$FOAM_CASE/constant/foam.inp";
+	interpolation 		false;     
+	ChemistryFile 		"$casePath/CFD/constant/foam.inp";
         diffusantGasNames       (    CO
                                      H2
                                 ); 
@@ -121,8 +120,14 @@ diffusionCoefficientsProps
 massTransferCoeffProps
 {
     verbose 			false;
+    interpolation 		false;
 }
 
+reactantPerParticleProps
+{
+}
+
+
 SyamlalThermCondProps
 {
 	voidfractionFieldName	"voidfraction";
@@ -207,9 +212,32 @@ GidaspowDragProps
 {
     verbose true;
     velFieldName "U";
+    granVelFieldName "Us";
     voidfractionFieldName "voidfraction";
-    interpolation true;
+    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
@@ -224,7 +252,7 @@ DiFeliceDragProps
     velFieldName "U";
     voidfractionFieldName "voidfraction";
     granVelFieldName "Us";
-    interpolation true;
+    interpolation false;
 }
 
 KochHillDragProps
@@ -232,7 +260,7 @@ KochHillDragProps
     verbose true;
     velFieldName "U";
     voidfractionFieldName "voidfraction";
-    interpolation true;
+    interpolation false;
     //forceSubModels
     //(
     //    ImExCorr
@@ -242,26 +270,12 @@ KochHillDragProps
     //explicitCorr true;
 }
 
-BeetstraDragProps
-{
-    velFieldName "U";
-    gravityFieldName "g";
-    rhoParticle     2000.;
-    voidfractionFieldName "voidfraction";
-    interpolation ;
-    useFilteredDragModel ;
-    useParcelSizeDependentFilteredDrag ;
-    k       0.05;
-    aLimit  0.0;
-//    verbose true;
-}
-
 RongDragProps
 {
     verbose true;
     velFieldName "U";
     voidfractionFieldName "voidfraction";
-    interpolation true;
+    interpolation false;
     implForceDEM true;
     implForceDEMaccumulated true;
     granVelFieldName "Us";
@@ -312,6 +326,11 @@ engineProps
     treeSearch true;
 }
 
+turboEngineProps
+{
+	treeSearch true;
+}
+
 turboEngineM2MProps
 {
     turboEngineProps

tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/constant/foam.dat

@@ -23,18 +23,52 @@ H2
     }
     thermodynamics
     {
-        Tlow            200;
+        Cp              15016.8;
-        Thigh           1700;
+        Hf              2.544e+06;
-        Tcommon         1000;
-        highCpCoeffs    ( 2.932831E+00 8.265980E-04 -1.464006E-07 1.540985E-11	-6.887962E-16	-8.130558E+02  -1.024316E+00);
-        lowCpCoeffs     ( 2.344303E+00	7.980425E-03  -1.947792E-05	2.015697E-08 -7.376029E-12   -9.179241E+02 6.830022E-01);
     }
     transport
     {
-        As              1.67212e-06;
+        mu              8.42e-05;
-        Ts              170.672;
+        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
 {
@@ -45,38 +79,13 @@ CO2
     }
     thermodynamics
     {
-        Tlow            200;
+        Cp              1239.98;
-        Thigh           6000;
+        Hf              2.544e+06;
-        Tcommon         1000;
-        highCpCoeffs    ( 4.636511E+00	2.741457E-03	-9.958976E-07 1.603867E-10 -9.161986E-15 -4.902490E+04 -1.934896E+00 );
-        lowCpCoeffs     ( 2.356813E+00 8.984130E-03 -7.122063E-06 2.457301E-09 -1.428855E-13 -4.837197E+04 9.900904E+00 );
     }
     transport
     {
-        As              1.67212e-06;
+        mu              1.37e-05;
-        Ts              170.672;
+        Pr              0.69;
-    }
-}
-
-O2
-{
-    specie
-    {
-        nMoles          1;
-        molWeight       31.9988;
-    }
-    thermodynamics
-    {
-        Tlow            200;
-        Thigh           5000;
-        Tcommon         1000;
-        highCpCoeffs    ( 3.28254 0.00148309 -7.57967e-07 2.09471e-10 -2.16718e-14 -1088.46 5.45323 );
-        lowCpCoeffs     ( 3.78246 -0.00299673 9.8473e-06 -9.6813e-09 3.24373e-12 -1063.94 3.65768 );
-    }
-    transport
-    {
-        As              1.67212e-06;
-        Ts              170.672;
     }
 }
 
@@ -89,62 +98,14 @@ N2
     }
     thermodynamics
     {
-        Tlow            200;
+        Cp              1171.6;
-        Thigh           6000;
+        Hf              2.544e+06;
-        Tcommon         1000;
-        highCpCoeffs    ( 2.952541E+00 1.396884E-03	-4.926258E-07 7.860009E-11 -4.607498E-15 -9.239375E+02 5.871822E+00 );
-        lowCpCoeffs     ( 3.530963E+00 -1.236595E-04 -5.029934E-07 2.435277E-09 -1.408795E-12 -1.046964E+03 2.967439E+00 );
     }
     transport
     {
-        As              1.67212e-06;
+        mu              1.66e-05;
-        Ts              170.672;
+        Pr              0.69;
     }
 }
 
-// added CO - Thermo data from combustion.berkeley.edu/gri-mech/data/species/thermo.dat
-CO
-{
-    specie
-    {
-        nMoles          1;
-        molWeight       28.01;
-    }
-    thermodynamics
-    {
-        Tlow            200;
-        Thigh           6000;
-        Tcommon         1000;
-        highCpCoeffs    ( 3.048486E+00 1.351728E-03 -4.857941E-07 7.885364E-11 -4.698075E-15 -1.426612E+04 6.017098E+00 );
-        lowCpCoeffs     ( 3.579534E+00 -6.103537E-04 1.016814E-06 9.070059E-10 -9.044245E-13 -1.434409E+04 3.508409E+00 );
-    }
-    transport
-    {
-        As              1.67212e-06;
-        Ts              170.672;
-    }
-} 
-
-H2O
-{
-    specie
-    {
-        nMoles          1;
-        molWeight       18.015;
-    }
-    thermodynamics
-    {
-        Tlow            200;
-        Thigh           1700;
-        Tcommon         1000;
-        highCpCoeffs    ( 3.03399249E+00 2.17691804E-03 -1.64072518E-07 -9.70419870E-11 1.68200992E-14 -3.00042971E+04 4.96677010E+00);
-        lowCpCoeffs     ( 4.19864056E+00 -2.03643410E-03 6.52040211E-06 -5.48797062E-09 1.77197817E-12 -3.02937267E+04 -8.49032208E-01 );
-    }
-    transport
-    {
-        As              1.67212e-06;
-        Ts              170.672;
-    }
-} 
-
 // ************************************************************************* //

tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/constant/g

@@ -16,7 +16,7 @@ FoamFile
 // * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
 
 dimensions      [0 1 -2 0 0 0 0];
-value           ( 0 0 0 );          //value           ( 0 -9.81 0 );
+value           ( 0 -9.81 0 );
 
 
 // ************************************************************************* //

tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/constant/liggghtsCommands

@@ -37,7 +37,7 @@ liggghtsCommandModels
 
 writeLiggghtsProps
 {
-    writeLast off;
+    writeLast on;
     writeName "post/restart/liggghts.restartCFDEM";
     overwrite on;
 }

tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/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/30CO6H2_Hematite/CFD/constant/thermophysicalProperties

@@ -17,50 +17,21 @@ FoamFile
 
 thermoType
 {
-    type            heRhoThermo;
+    type            heRhoThermo; 	//hePsiThermo;        //
     mixture         reactingMixture;    //species and reactions are listed in chemistry file
-    transport       sutherland;         //calcualtes viscosity as a function of temperature from Stuherland coefficient As and Ts
+    transport       const;	//sutherland;         //calcualtes viscosity as a function of temperature from Stuherland coefficient As and Ts
-    thermo          janaf;
+    thermo          hConst; 	//janaf;
-    energy          sensibleEnthalpy;   //uses enthaly in the solution
+    equationOfState perfectGas;   
-    equationOfState perfectGas;         
+    energy          sensibleInternalEnergy; //sensibleEnthalpy;   //uses enthaly in the solution
     specie          specie;
 }
 
 chemistryReader foamChemistryReader;
 
-foamChemistryThermoFile     "$FOAM_CASE/constant/foam.dat";
+foamChemistryThermoFile     "$casePath/CFD/constant/foam.dat";
 
-foamChemistryFile           "$FOAM_CASE/constant/foam.inp";
+foamChemistryFile           "$casePath/CFD/constant/foam.inp";
 
 inertSpecie     N2;        
-/*liquids
-{
-    H2O
-    {
-        defaultCoeffs   yes;
-    }
-}
-
-solids
-{
-    C
-    {
-        defaultCoeffs   no;
-        // if  defaultCoeffs no properties should be :
-        CCoeffs
-        {
-            rho             2010;
-            Cp              710;
-            K               0.04;
-            Hf              0;
-            emissivity      1.0;
-        }
-    }
-    ash
-    {
-        defaultCoeffs   yes;
-    }
-} */
-
 
 // ************************************************************************* //

tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/constant/transportProperties

@@ -19,9 +19,10 @@ transportModel  Newtonian;
 
 nu              nu [ 0 2 -1 0 0 0 0 ]  1.4117e-05;  // kinematic viscosity of gas mixture
 
-kf		kf [ 1 1 -3 -1 0 0 0 ] 0;           // comes from energy model
+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
 
-Cp		Cp [ 0 2 -2 -1 0 0 0 ] 1;           // comes from energy model
 
 // ******* Non-Newtonian transport properties ************************ //
 /*CrossPowerLawCoeffs                                 

tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/system/controlDict

@@ -19,23 +19,23 @@ application     cfdemSolverRhoPimpleChem;
 
 startFrom       startTime;
 
-startTime       0;
+startTime       0.0;
 
 stopAt          endTime;
 
-endTime         11000.0;
+endTime         1200.0;
 
 deltaT          1;
 
-writeControl    runTime;
+writeControl    timeStep;
 
-writeInterval   1000;
+writeInterval   50; 
 
-purgeWrite      0;
+purgeWrite      10;
 
 writeFormat     ascii;
 
-writePrecision  10;
+writePrecision  6;
 
 writeCompression off;
 
@@ -43,7 +43,7 @@ timeFormat      general;
 
 timePrecision   6;
 
-runTimeModifiable false;
+runTimeModifiable true;
 
 adjustTimeStep  no;
 
@@ -53,62 +53,62 @@ maxDeltaT       0.1;
 
 
 // ************************************************************************* //
-libs
+ libs (  
-(
+        "libfieldFunctionObjects.so"
-    "libfieldFunctionObjects.so"
+     );
-);
 
 functions
 {
     moleFrac
     {
-        type    rhoReactionThermoMoleFractions;
+        type	rhoReactionThermoMoleFractions;
-    }
+    } 
-
+    
     probes1
     {
-        type probes;
+	type probes;
-
         functionObjectLibs ("libsampling.so");
-
+	#include "probesDict";
-        name probes1;
-
-        fields
-        (
-            rho
-            p
-            T
-            N2
-            CO2
-            CO
-            H2
-            H2O
-            X_CO
-            X_CO2
-            X_H2
-            X_N2
-            X_H2O
-        );
-
-        writeControl   timeStep;
-        writeInterval  10;
-
-        // Locations to be probed
-        probeLocations
-        (
-            (7.0 2.5 2.5)
-            (8.0 2.5 2.5)
-            (1.0 2.5 2.5)
-        );
-
     }
 
-    globalMassFrac
+
+    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;
+        writeControl   	timeStep;//outputTime; 
-        writeInterval   1;
+        writeInterval  	1;
         log             true;
         writeFields     false;
         regionType      all;
@@ -122,14 +122,14 @@ functions
             CO
             N2
             H2O
-        );
+        ); 
-    }
+    } 
 
     globalMass
-    {
+    {          
         type            volRegion;
         libs ("libfieldFunctionObjects.so");
-        writeControl   timeStep;//outputTime;
+        writeControl   timeStep;//outputTime; 
         writeInterval   1;
         log             true;
         writeFields     false;
@@ -142,6 +142,6 @@ functions
             rho
         );
     }
-}
+} 
 
 // ************************************************************************* //

tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/system/controlDict_test

@@ -1,147 +0,0 @@
-/*--------------------------------*- 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;
-
-stopAt          endTime;
-
-endTime         1500.0;
-
-deltaT          1;
-
-writeControl    runTime;
-
-writeInterval   500;
-
-purgeWrite      0;
-
-writeFormat     ascii;
-
-writePrecision  10;
-
-writeCompression off;
-
-timeFormat      general;
-
-timePrecision   6;
-
-runTimeModifiable false;
-
-adjustTimeStep  no;
-
-maxCo           0.5;
-
-maxDeltaT       0.1;
-
-
-// ************************************************************************* //
-libs
-(
-    "libfieldFunctionObjects.so"
-);
-
-functions
-{
-    moleFrac
-    {
-        type    rhoReactionThermoMoleFractions;
-    }
-
-    probes1
-    {
-        type probes;
-
-        functionObjectLibs ("libsampling.so");
-
-        name probes1;
-
-        fields
-        (
-            rho
-            p
-            T
-            N2
-            CO2
-            CO
-            H2
-            H2O
-            X_CO
-            X_CO2
-            X_H2
-            X_N2
-            X_H2O
-        );
-
-        writeControl   timeStep;
-        writeInterval  10;
-
-        // Locations to be probed
-        probeLocations
-        (
-            (7.0 2.5 2.5)
-            (8.0 2.5 2.5)
-            (1.0 2.5 2.5)
-        );
-
-    }
-
-    globalMassFrac
-    {
-        type            volRegion;
-        libs ("libfieldFunctionObjects.so");
-        writeControl    timeStep;//outputTime;
-        writeInterval   1;
-        log             true;
-        writeFields     false;
-        regionType      all;
-        name            c0;
-        operation       weightedVolAverage;
-        weightField     rhoeps;
-        fields
-        (
-            H2
-            CO2
-            CO
-            N2
-            H2O
-        );
-    }
-
-    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/30CO6H2_Hematite/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/30CO6H2_Hematite/CFD/system/fvSchemes

@@ -23,39 +23,54 @@ ddtSchemes
 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         none;
+    default         Gauss linear;
 
-    div(phi,U)         Gauss linear; //Gauss upwind;
+    div(phi,U)         Gauss limitedLinear 1;	//Gauss linear; //Gauss limitedLinear 1; // //Gauss limitedLinearV 1; //
-    div(phid,p)        Gauss linear; //Gauss upwind;
+    div(phid,p)        Gauss limitedLinear 1; 	//Gauss upwind; //Gauss limitedLinearV 1;
-    div(phi,K)         Gauss linear;
+    div(phi,K)         Gauss limitedLinear 1;    
-    div(phi,h)         Gauss upwind;
+    div(phi,h)         Gauss limitedLinear 1;	//Gauss upwind;
-    div(phi,k)         Gauss upwind;
+    div(phi,k)         Gauss limitedLinear 1;	//Gauss upwind;
-    div(phi,epsilon)   Gauss upwind;
+    div(phi,epsilon)   Gauss limitedLinear 1;	//Gauss upwind;
-    div(U)             Gauss linear;
+    div(U)             Gauss limitedLinear 1;
-    div(phi,Yi_h)      Gauss upwind;
+    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 orthogonal;
+    default         Gauss linear corrected; //Gauss linear orthogonal;
 }
 
 interpolationSchemes
 {
     default         linear;
+    interpolate(U)  linear;
 }
 
 snGradSchemes
 {
-    default         orthogonal;
+    default         corrected; //orthogonal;
 }
 
 fluxRequired

tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/system/fvSolution

@@ -14,27 +14,15 @@ FoamFile
     object      fvSolution;
 }
 // * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
-
 solvers
 {
-    "(rho|G)"
+    p
     {
         solver          PCG;
         preconditioner  DIC;
-        tolerance       1e-05;
+        tolerance       1e-6;
-        relTol          0.1;
+        relTol          0.01;
-    }
+        /*solver          GAMG; 
-
-   "(rho|G)Final"
-    {
-        $rho;
-        tolerance       1e-05;
-        relTol          0;
-    }
-
-    p
-    {
-        solver          GAMG;
         tolerance       1e-06;
         relTol          0.01;
         smoother        GaussSeidel;
@@ -44,7 +32,7 @@ solvers
         cacheAgglomeration on;
         nCellsInCoarsestLevel 10;
         agglomerator    faceAreaPair;
-        mergeLevels     1;
+        mergeLevels     1; */
     }
 
     pFinal
@@ -53,8 +41,28 @@ solvers
         tolerance       1e-06;
         relTol          0;
     }
-
+    
-    "(U|h|R|k|epsilon)"
+    "(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;
@@ -62,48 +70,62 @@ solvers
         relTol          0.1;
     }
 
-    "(U|h|R|k|epsilon)Final"
+    "(U|h|e|R|k|epsilon)Final"
     {
         $U;
         tolerance       1e-05;
         relTol          0;
     }
-
+    
-    "(Yi|CO|CO2|H2|H2O)"
+    "(Yi|CO|CO2|H2|H2O|N2)"
     {
-        $h;
+        solver          smoothSolver;
+        smoother        symGaussSeidel;
+        tolerance       1e-06;
+        relTol          0.01;
+	maxIter		100;
     }
 
-    "(Yi|CO|CO2|H2|H2O)Final"
+    "(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 2;
+    nOuterCorrectors 5;
-    nCorrectors     1;
+    nCorrectors     2;
     nNonOrthogonalCorrectors 0;
-    rhoMin          rhoMin [ 1 -3 0 0 0 ] 0.2;
+    rhoMin	rhoMin [ 1 -3 0 0 0 ] 0.4;
-    rhoMax          rhoMax [ 1 -3 0 0 0 ] 2.5;
+    rhoMax	rhoMax [ 1 -3 0 0 0 ] 2.0;
 }
 
-/*
 relaxationFactors
 {
     fields
     {
-        ".*"            1;
+    	T	0.5;
+    	"(Yi|CO|CO2|H2|H2O|N2)" 0.6;
+    	p	0.6;	
     }
     equations
     {
-        ".*"            1;
+        ".*"            0.8;
+        "(h|e).*"	0.5;
     }
 }
 
-
 // ************************************************************************* //

tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/system/probesDict

@@ -21,7 +21,7 @@ fields
 	rho
 	p
 	T
-	molC
+	Cpv
 	N2
 	CO2
 	CO
@@ -40,7 +40,7 @@ fields
 );
 
 writeControl   timeStep;
-writeInterval  10;
+writeInterval  50;
 
 
 // Locations to be probed.

tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/DEM/in.liggghts_init

@@ -41,7 +41,7 @@ fix     zwalls2 all wall/gran model hertz tangential history primitive type 1 zp
 
 # 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 5135.2 vx 0 vy 0 vz 0
+set atom 1 diameter 0.01106028 density 4300 vx 0 vy 0 vz 0
 
 # screen output
 compute         rke all erotate/sphere
@@ -52,7 +52,7 @@ 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 omegax omegay omegaz radius
+dump    dmp all custom 100 post/dump.liggghts_init id type x y z vx vy vz fx fy fz radius mass 
 
-run        10000 upto 
+run        10 upto 
-write_restart   ../DEM/post/restart/liggghts.restart
+write_restart   post/restart/liggghts.restart

tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/DEM/in.liggghts_run

@@ -1,4 +1,4 @@
-# single particle chemistry test case
+# Pour granular particles into chute container, then induce flow
 log             ../DEM/log.liggghts
 thermo_log      ../DEM/post/thermo.txt
 
@@ -16,7 +16,7 @@ processors      2 1 1
 read_restart    ../DEM/post/restart/liggghts.restart
 
 neighbor        0.0005 bin
-neigh_modify    delay 0 binsize 0.01 
+neigh_modify    delay 0
 
 # Material properties required for granular pair styles
 
@@ -30,8 +30,8 @@ pair_style  gran model hertz tangential history # Hertzian without cohesion
 pair_coeff  * *
 
 # timestep, gravity
-timestep    1e-2
+timestep    0.02
-fix         gravi all gravity 0.0 vector 0.0 -1.0 0.0
+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
@@ -41,136 +41,173 @@ fix     ywalls2 all wall/gran model hertz tangential history primitive type 1 yp
 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 100 mpi
+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 5 species_names H2 H2O CO CO2 N2 n_diff 2 diffusant_names CO H2
 
 # Activate for 3-layer unreacted core shrink model
-fix     cfd5 all chem/shrink/core speciesA CO molMassA 0.02801 speciesC CO2 molMassC 0.04401 screen no nevery 1
+fix     cfd5 all chem/shrink/core speciesA CO molMassA 0.02801 speciesC CO2 molMassC 0.04401 scale_reduction_rate 10.0 screen yes
-fix     cfd6 all chem/shrink/core speciesA H2 molMassA 0.00202 speciesC H2O molMassC 0.01801 screen no nevery 1
+fix     cfd6 all chem/shrink/core speciesA H2 molMassA 0.00202 speciesC H2O molMassC 0.01801 scale_reduction_rate 10.0 screen yes
-#0.34
-#0.06
-
 
 # Chemical properties for unreacted shrink core (activate only when chem/shrink/core is active)
-fix     k0_CO all property/global k0_cfd5 vector 17 25 2700
+fix     k0_CO all property/atom k0_cfd5 vector yes no no 17 25 2700
-fix     Ea_CO all property/global Ea_cfd5 vector 69488 73674 113859
+fix     Ea_CO all property/atom Ea_cfd5 vector yes no no 69488 73674 113859
 
-fix     k0_H2 all property/global k0_cfd6 vector 30 23 160
+fix 	k0_H2 all property/atom k0_cfd6 vector yes no no 30 23 160
-fix     Ea_H2 all property/global Ea_cfd6 vector 63627 71162 92092
+fix 	Ea_H2 all property/atom Ea_cfd6 vector yes no no 63627 71162 92092
 
 # particle porosity/tortuosity/pore diameter
-fix     porosity        all property/atom   porosity_       vector yes no no 0.598 0.2122 0.0399 0.02
+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     tortuosity 	all property/global tortuosity_     scalar 3
-fix     pore_diameter   all property/global pore_diameter_  scalar 1e-6 
+fix     pore_diameter   all property/global pore_diameter_  scalar 7e-7 
 
-# Material properties for unreacted chemical shrink core (activate only when chem/shrink/core is active)
+# define layer properties
-fix     density all property/global density_all vector 7870 5740 5170 5240  
+fix     LayerRelRadii all property/atom relRadii vector yes no no  1.0 0.998 0.995 0.98
-fix     molMass all property/global molMass_all vector 0.055845 0.071844 0.231532 0.1596882
 
-# define layer radius
+### define fix for mass layer - initial testing
-fix     layerRelRad all property/atom relRadii vector yes no no 1.0 0.998 0.995 0.98
+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 mass layer - initial testing
+## define fix for rho_eff and fracRed - initialize as zero
-fix     massLayer all property/atom massLayer vector no no no 0. 0. 0. 0.
+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.
 
-## debug fixes ##
+###############
-# fix to compute fracRed
+# Write data into files for post-processing
-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.
 
-# apply nve integration to all particles that are inserted as single particles
+variable WI equal 10
-# fix     integr all nve/sphere 
+variable time equal time
-
-###############################################
-
-variable time equal step*dt
 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 1000 "${time} ${m1} ${rho1} ${rp}" file mass_rho_rad.txt title "#time mass rho rad_par"
+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 dmdot_H2 all reduce sum f_dmA_cfd6[1] f_dmA_cfd6[2] f_dmA_cfd6[3]
+fix	dmA_valH2 all ave/time 1 1 1 c_dmdot_H2[1] c_dmdot_H2[2] c_dmdot_H2[3]
+variable dmdot_H2_1 equal f_dmA_valH2[1]
+variable dmdot_H2_2 equal f_dmA_valH2[2]
+variable dmdot_H2_3 equal f_dmA_valH2[3]
+
+fix printdmdotH2 all print ${WI} "${time} ${dmdot_H2_1} ${dmdot_H2_2} ${dmdot_H2_3}" file dmdotH2.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_layerRelRad[1]   
+compute layerRad1 all reduce sum f_LayerRelRadii[1]   
-fix     redRad1 all ave/time 1000 1 1000 c_layerRad1 file relRad1.dat
+fix     redRad1 all ave/time 1 1 1 c_layerRad1 
+variable rr1 equal f_redRad1
 
-compute layerRad2 all reduce sum f_layerRelRad[2]
+compute layerRad2 all reduce sum f_LayerRelRadii[2]
-fix     redRad2 all ave/time 1000 1 1000 c_layerRad2 file relRad2.dat 
+fix     redRad2 all ave/time 1 1 1 c_layerRad2 
+variable rr2 equal f_redRad2
 
-compute layerRad3 all reduce sum f_layerRelRad[3]
+compute layerRad3 all reduce sum f_LayerRelRadii[3]
-fix     redRad3 all ave/time 1000 1 1000 c_layerRad3 file relRad3.dat 
+fix     redRad3 all ave/time 1 1 1 c_layerRad3 
+variable rr3 equal f_redRad3
 
-compute layerRad4 all reduce sum f_layerRelRad[4]
+compute layerRad4 all reduce sum f_LayerRelRadii[4]
-fix     redRad4 all ave/time 1000 1 1000 c_layerRad4 file relRad4.dat 
+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"
-#### Give information about resistance terms and molar fractions to specified files ###
+###############
-compute Aterm_red all reduce sum f_Aterm_cfd5[1] f_Aterm_cfd5[2] f_Aterm_cfd5[3]
-fix     Aterm1 all ave/time 100 1 100 c_Aterm_red[1] c_Aterm_red[2] c_Aterm_red[3]
-variable a1 equal f_Aterm1[1]
-variable a2 equal f_Aterm1[2]
-variable a3 equal f_Aterm1[3]
 
-compute Bterm_red all reduce sum f_Bterm_cfd5[1] f_Bterm_cfd5[2] f_Bterm_cfd5[3]
-fix     Bterm1 all ave/time 100 1 100 c_Bterm_red[1] c_Bterm_red[2] c_Bterm_red[3]
-variable b1 equal f_Bterm1[1]
-variable b2 equal f_Bterm1[2]
-variable b3 equal f_Bterm1[3]
-
-compute Massterm_red all reduce sum f_Massterm_cfd5
-fix     Massterm1 all ave/time 100 1 100 c_Massterm_red
-variable mt1 equal f_Massterm1
-
-compute fracRedTerm all reduce sum f_fracRed[1] f_fracRed[2] f_fracRed[3]
-fix     fracRed1 all ave/time 100 1 100 c_fracRedTerm[1] c_fracRedTerm[2] c_fracRedTerm[3]
-variable fr1 equal f_fracRed1[1]
-variable fr2 equal f_fracRed1[2]
-variable fr3 equal f_fracRed1[3]
-
-compute effDiffBinary_red all reduce sum f_effDiffBinary_cfd5[1] f_effDiffBinary_cfd5[2] f_effDiffBinary_cfd5[3]
-fix     effDiffBinary1 all ave/time 1000 1 1000 c_effDiffBinary_red[1] c_effDiffBinary_red[2] c_effDiffBinary_red[3]
-variable dij1 equal f_effDiffBinary1[1]
-variable dij2 equal f_effDiffBinary1[2]
-variable dij3 equal f_effDiffBinary1[3]
-
-compute effDiffKnud_red all reduce sum f_effDiffKnud_cfd5[1] f_effDiffKnud_cfd5[2] f_effDiffKnud_cfd5[3]
-fix     effDiffKnud1 all ave/time 1000 1 1000 c_effDiffKnud_red[1] c_effDiffKnud_red[2] c_effDiffKnud_red[3]
-variable dik1 equal f_effDiffKnud1[1]
-variable dik2 equal f_effDiffKnud1[2]
-variable dik3 equal f_effDiffKnud1[3]
-
-compute porosity_red all reduce sum f_porosity[1] f_porosity[2] f_porosity[3] f_porosity[4]
-fix     porosity1 all ave/time 1000 1 1000 c_porosity_red[1] c_porosity_red[2] c_porosity_red[3] c_porosity_red[4]
-variable p1 equal f_porosity1[1]
-variable p2 equal f_porosity1[2]
-variable p3 equal f_porosity1[3]
-variable p4 equal f_porosity1[4]
-
-compute mass_layer all reduce sum f_massLayer[1] f_massLayer[2] f_massLayer[3] f_massLayer[4]
-fix     massLayerPrintout all ave/time 100 1 100 c_mass_layer[1] c_mass_layer[2] c_mass_layer[3] c_mass_layer[4]
-variable mL1 equal f_massLayerPrintout[1]
-variable mL2 equal f_massLayerPrintout[2]
-variable mL3 equal f_massLayerPrintout[3]
-variable mL4 equal f_massLayerPrintout[4]
-
-fix printOutput all print 100 "${time} ${a1} ${a2} ${a3} ${b1} ${b2} ${b3} ${mt1} ${fr1} ${fr2} ${fr3}" file Output.dat title "#time a1 a2 a3 b1 b2 b3 mt1 fr1 fr2 fr3"
-fix printDiffTerms all print 1000 "${time} ${dij1} ${dij2} ${dij3} ${dik1} ${dik2} ${dik3} ${p1} ${p2} ${p3} ${p4}" file DiffTerm.dat title "#time dij1 dij2 dij3 dik1 dik2 dik3 p_fe p_w p_m p_h"
-fix printMassLayer all print 100 "${time} ${mL1} ${mL2} ${mL3} ${mL4}" file MassLayers.dat title "#time mL_Fe mL_w mL_m mL_h"
-
-###############################################
 # screen output
 compute         rke all erotate/sphere
 thermo_style    custom step atoms ke c_rke vol
-thermo          1000
+thermo          10
 thermo_modify   lost ignore norm no
 compute_modify  thermo_temp dynamic yes
 
-dump        dmp all custom 10000 ../DEM/post/dump.liggghts_run id type x y z vx vy vz fx fy fz omegax omegay omegaz radius
+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/30CO6H2_Hematite/README

@@ -0,0 +1,5 @@
+NOTICE::VALIPOUR CORRELATION FOR KEQ
+	VALIPOUR VALUES FOR Ea
+	INCREASE DEM TS TO 0.01
+	H2 REDUCTION IS ALSO CONSIDERED.
+	

tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/parCFDDEMrun.sh

@@ -1,8 +1,9 @@
 #!/bin/bash
 
 #===================================================================#
-# allrun script for single particle testcase
+# allrun script for testcase as part of test routine 
-# M. Efe Kinaci - Sep 2018
+# run settlingTest CFD part
+# Christoph Goniva - Feb. 2011
 #===================================================================#
 
 #- source CFDEM env vars
@@ -15,7 +16,7 @@ source $CFDEM_PROJECT_DIR/etc/functions.sh
 #- define variables
 casePath="$(dirname "$(readlink -f ${BASH_SOURCE[0]})")"
 logpath=$casePath
-headerText="test_case_Valipour_2009"
+headerText="GOD0k1H26pcnt"
 logfileName="log_$headerText"
 solverName="cfdemSolverRhoPimpleChem"
 nrProcs="2"
@@ -23,7 +24,7 @@ machineFileName="none"   # yourMachinefileName | none
 debugMode="off"          # on | off| strict
 testHarnessPath="$CFDEM_TEST_HARNESS_PATH"
 runOctave="false"
-postproc="true"
+postproc="false"
 
 #--------------------------------------------------------------------------------#
 

tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/parDEMrun.sh

@@ -1,8 +1,9 @@
 #!/bin/bash
 
 #===================================================================#
-# DEMrun script for testcase
+# DEMrun script for ErgunTestMPI testcase
-# M. Efe Kinaci - Sep 2018
+# init ErgunTestMPI
+# Christoph Goniva - July 2014
 #===================================================================#
 
 #- source CFDEM env vars

tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/postproc.sh

@@ -1,18 +0,0 @@
-#!/bin/bash
-
-#grep "dmB\[0]" log_test_case > dmB0.dat
-#grep "dmB\[1]" log_test_case > dmB1.dat
-#grep "dmB\[2]" log_test_case > dmB2.dat
-#grep "dmB\[3]" log_test_case > dmB3.dat
-#grep -n "pre-layerMass[0]:" log_3layerUnreactedShrinkingCore > pre_particle_mass0.dat
-#grep -n "pre-layerMass[1]:" log_3layerUnreactedShrinkingCore > pre_particle_mass1.dat
-#grep -n "pre-layerMass[2]:" log_3layerUnreactedShrinkingCore > pre_particle_mass2.dat
-#grep -n "pre-layerMass[3]:" log_3layerUnreactedShrinkingCore > pre_particle_mass3.dat
-grep -n "post-layerMass[0]:" log_test_case > post_particle_mass0.dat
-grep -n "post-layerMass[1]:" log_test_case > post_particle_mass1.dat
-grep -n "post-layerMass[2]:" log_test_case > post_particle_mass2.dat
-grep -n "post-layerMass[3]:" log_test_case > post_particle_mass3.dat
-#grep -n "x0_eq :" log_3layerUnreactedShrinkingCore > x0_eq_values.dat
-#grep -n "x0_:" log_3layerUnreactedShrinkingCore > x0_values.dat
-#grep -n "dY_" log_3layerUnreactedShrinkingCore > delta_reduction_rate.dat
-#grep -n "dmA_" log_3layerUnreactedShrinkingCore > layer_mass_transfer.dat

tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/postrun.sh

@@ -1,2 +1,19 @@
 #!/bin/bash
-# nothing to see here
+#- 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/30CO6H2_Hematite/prerun.sh

@@ -10,8 +10,4 @@ else
     echo "mesh needs to be built"
     cd $casePath/CFD
     blockMesh
-fi
+fi
-
-# adapt settings for test harness run
-cp $casePath/CFD/system/controlDict_test $casePath/CFD/system/controlDict
-

tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/run.config

@@ -4,13 +4,12 @@
     {
       "name" : "liggghts-init",
       "input_script" : "DEM/in.liggghts_init",
-      "type" : "liggghts/mpi",
+      "type" : "liggghts/serial"
-      "nprocs" : 2
     },
     {
       "name" : "cfdemrun",
       "depends_on" : "liggghts-init",
-      "solver" : "cfdemSolverRhoPimpleChem",
+      "solver" : "cfdemSolverPiso",
       "type" : "CFDEMcoupling/mpi",
       "nprocs" : 2,
       "pre_scripts" : ["prerun.sh"],