Reduction test case.

This commit is contained in:
Thomas Lichtenegger
2023-06-28 16:35:35 +02:00
parent 8711b1eeb1
commit 73fa126a41
50 changed files with 5065 additions and 6 deletions

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#===================================================================#
# CFD-DEM run script for FinesColumn testcase
# init FinesColumn
# Thomas Lichtenegger - January 2017
# run FinesColumn
# Thomas Lichtenegger - June 2023
#===================================================================#
#- source CFDEM env vars

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#===================================================================#
# DEM run script for FinesColumn testcase
# init FinesColumn
# Thomas Lichtenegger - January 2017
# Thomas Lichtenegger - June 2023
#===================================================================#
#- source CFDEM env vars

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#===================================================================#
# CFD-DEM run script for FinesColumn testcase
# init FinesColumn
# Thomas Lichtenegger - January 2017
# run FinesColumn
# Thomas Lichtenegger - June 2023
#===================================================================#
#- source CFDEM env vars

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#===================================================================#
# DEM run script for FinesColumn testcase
# init FinesColumn
# Thomas Lichtenegger - January 2017
# Thomas Lichtenegger - June 2023
#===================================================================#
#- source CFDEM env vars

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/*--------------------------------*- 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;
chemistryType
{
solver ode;
}
chemistry on;
initialChemicalTimeStep 1e-07;
EulerImplicitCoeffs
{
cTauChem 0.05;
equilibriumRateLimiter off;
}
odeCoeffs
{
solver seulex;
absTol 1e-8;
relTol 1e-1;
}
// ************************************************************************* //

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/*--------------------------------*- 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;
}
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
// OF5 -> OF6: noCombustion<> -> none (template parameters are no longer required)
//combustionModel noCombustion<rhoThermoCombustion>; //PaSR<rhoChemistryCombustion>; //PaSR<psiChemistryCombustion>;
combustionModel none; // OF6
active false; //true;
//noCombustionCoeffs
noneCoeffs
{
}
PaSRCoeffs
{
Cmix 1.0;
turbulentReaction off;
}
// ************************************************************************* //

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/*---------------------------------------------------------------------------*\
| ========= | |
| \\ / 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";
couplingInterval 1;
voidFractionModel divided;
locateModel engine;//turboEngine;//
meshMotionModel noMeshMotion;
regionModel allRegion;
IOModel "off";
dataExchangeModel twoWayMPI;
averagingModel dense;
clockModel standardClock;
smoothingModel off;
probeModel off;
forceModels
(
freeStreaming
BeetstraDrag
gradPForce
viscForce
);
momCoupleModels
(
implicitCouple
);
otherForceModels
(
);
energyModels
(
heatTransferGunn
reactionHeat
);
thermCondModel SyamlalThermCond;
chemistryModels
(
species
diffusionCoefficients
massTransferCoeff
);
turbulenceModelType "turbulenceProperties";
coupleRecFluc false;
coupleRecForce false;
//===========================================================================//
// sub-model properties
freeStreamingProps
{
critVoidfraction 1.5;
// density can be chosen arbitrarily
particleDensity 667;
ballisticVelLimit 0.0;
// operational descent velocity
scalingFactor 110.04;
interpolation true;
}
implicitCoupleProps
{
velFieldName "U";
granVelFieldName "Us";
voidfractionFieldName "voidfraction";
}
explicitCoupleProps
{
fLimit (1e3 1e3 1e3);
}
dSauterProps
{
}
gradPForceProps
{
pFieldName "p";
densityFieldName "rho";
voidfractionFieldName "voidfraction";
velocityFieldName "U";
}
GidaspowDragProps
{
verbose false;
velFieldName "U";
granVelFieldName "Us";
voidfractionFieldName "voidfraction";
interpolation true;
phi 1;
}
heatTransferGunnProps
{
partTempName "Temp";
partHeatFluxName "convectiveHeatFlux";
calcPartTempField false;
partRefTemp 293;
interpolation false;
}
viscForceProps
{
velocityFieldName "U";
densityFieldName "rho";
interpolation;
}
BeetstraDragProps
{
velFieldName "U";
granVelFieldName "Us";
densityFieldName "rho";
voidfractionFieldName "voidfraction";
}
gravityProps
{
}
SyamlalThermCondProps
{
}
centreProps
{
alphaMin 0.10;
}
engineProps
{
treeSearch true;
}
turboEngineProps
{
treeSearch true;
}
dividedProps
{
alphaMin 0.25;
scaleUpVol 1.0;
weight 1.0; //1.33;
verbose;
}
constDiffSmoothingProps
{
verbose;
lowerLimit 0.25;
upperLimit 1.0;
smoothingLength 0.006;
}
twoWayMPIProps
{
maxNumberOfParticles 50000;
liggghtsPath "../DEM/in.liggghts_dataDrivenCFD";
}
particleProbeProps
{
particleIDsToSample "0";
}
speciesProps
{
ChemistryFile "$FOAM_CASE/constant/foam.inp";
Nevery 1;
verbose false;
interpolation false;
}
diffusionCoefficientsProps
{
verbose false;
interpolation false;
ChemistryFile "$FOAM_CASE/constant/foam.inp";
diffusantGasNames (
CO CO2
);
}
massTransferCoeffProps
{
verbose false;
interpolation false;
}
reactionHeatProps
{
}
// ************************************************************************* //

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/*--------------------------------*- C++ -*----------------------------------*\
========= |
\\ / F ield | OpenFOAM: The Open Source CFD Toolbox
\\ / O peration | Website: https://openfoam.org
\\ / A nd | Version: 6
\\/ M anipulation |
\*---------------------------------------------------------------------------*/
FoamFile
{
version 2.0;
format ascii;
class dictionary;
location "constant";
object foam.dat;
}
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
CO
{
specie
{
molWeight 28.0106;
}
thermodynamics
{
Tlow 200;
Thigh 3500;
Tcommon 1000;
highCpCoeffs ( 2.71519 0.00206253 -9.98826e-07 2.30053e-10 -2.03648e-14 -14151.9 7.81869 );
lowCpCoeffs ( 3.57953 -0.000610354 1.01681e-06 9.07006e-10 -9.04424e-13 -14344.1 3.50841 );
}
transport
{
As 1.67212e-06;
Ts 170.672;
}
}
CO2
{
specie
{
molWeight 44.01;
}
thermodynamics
{
Tlow 0;
Thigh 5000;
Tcommon 1000;
highCpCoeffs ( 3.85746 0.00441437 -2.21481e-06 5.2349e-10 -4.72084e-14 -48759.2 2.27164 );
lowCpCoeffs ( 2.35677 0.0089846 -7.12356e-06 2.45919e-09 -1.437e-13 -48372 9.90105 );
}
transport
{
As 1.67212e-06;
Ts 170.6;
}
}
CH4
{
specie
{
molWeight 16.043;
}
thermodynamics
{
Tlow 0;
Thigh 5000;
Tcommon 1000;
highCpCoeffs ( 0.0748515 0.0133909 -5.73286e-06 1.22293e-09 -1.01815e-13 -9468.34 18.4373 );
lowCpCoeffs ( 5.14988 -0.013671 4.91801e-05 -4.84743e-08 1.66694e-11 -10246.6 -4.6413 );
}
transport
{
As 1.67212e-06;
Ts 170.672;
}
}
H2
{
specie
{
molWeight 2.01594;
}
thermodynamics
{
Tlow 0;
Thigh 5000;
Tcommon 1000;
highCpCoeffs ( 3.33728 -4.94025e-05 4.99457e-07 -1.79566e-10 2.00255e-14 -950.159 -3.20502 );
lowCpCoeffs ( 2.34433 0.00798052 -1.94782e-05 2.01572e-08 -7.37612e-12 -917.935 0.68301 );
}
transport
{
As 1.67212e-06;
Ts 170.672;
}
}
H2O
{
specie
{
molWeight 18.0153;
}
thermodynamics
{
Tlow 0;
Thigh 5000;
Tcommon 1000;
highCpCoeffs ( 3.03399 0.00217692 -1.64073e-07 -9.7042e-11 1.68201e-14 -30004.3 4.96677 );
lowCpCoeffs ( 4.19864 -0.00203643 6.5204e-06 -5.48797e-09 1.77198e-12 -30293.7 -0.849032 );
}
transport
{
As 1.67212e-06;
Ts 170.672;
}
}
O2
{
specie
{
molWeight 31.9988;
}
thermodynamics
{
Tlow 0;
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;
}
}
N2
{
specie
{
molWeight 28.0134;
}
thermodynamics
{
Tlow 0;
Thigh 5000;
Tcommon 1000;
highCpCoeffs ( 2.92664 0.00148798 -5.68476e-07 1.0097e-10 -6.75335e-15 -922.798 5.98053 );
lowCpCoeffs ( 3.29868 0.00140824 -3.96322e-06 5.64152e-09 -2.44485e-12 -1020.9 3.95037 );
}
transport
{
As 1.67212e-06;
Ts 170.672;
}
}
// ************************************************************************* //

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species
(
CO
CO2
N2
);
reactions
{
}

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/*--------------------------------*- 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 uniformDimensionedVectorField;
location "constant";
object g;
}
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
dimensions [0 1 -2 0 0 0 0];
value ( 0 0 -9.81 );
// ************************************************************************* //

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/*---------------------------------------------------------------------------*\
| ========= | |
| \\ / 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 off;
overwrite off;
}*/

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/*---------------------------------------------------------------------------*\
| ========= | |
| \\ / 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 recProperties;
}
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
//===========================================================================//
// sub-models & settings
recModel standardRecModel;
recNorm EuclideanNorm;
//recPath predefinedPath;
//recPath MarkovPath;
recPath noPath;
volScalarFields
(
voidfraction
);
volVectorFields
(
Us
);
surfaceScalarFields
(
// phi
);
//verbose true;
//couplingSubStep 1;
initialRecSteps 20000; //10;
//===========================================================================//
// sub-model properties
standardRecModelProps
{
dataBases (dataBase);
storeAveragedFields true;
timeDilationFactor 1.0; //130.0;
}
EuclideanNormProps
{
fieldType "volScalarField";
// fieldName "partType";
fieldName "voidfraction";
}
MarkovPathProps
{
correlationSteps 0;
meanIntervalSteps 1;
minIntervalSteps 1;
intervalWeights (1.0);
}
predefinedPathProps
{
recPathName "predefRecurrencePath";
}
noPathProps
{
}
// ************************************************************************* //

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/*--------------------------------*- 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;
specie specie;
}
*/
thermoType
{
type heRhoThermo;
mixture reactingMixture;
transport sutherland;
thermo janaf;
energy sensibleInternalEnergy; //sensibleEnthalpy;
equationOfState perfectGas;
specie specie;
}
chemistryReader foamChemistryReader;
foamChemistryThermoFile "$FOAM_CASE/constant/foam.dat";
foamChemistryFile "$FOAM_CASE/constant/foam.inp";
inertSpecie N2;
inertLowerBound 0.2;
// ************************************************************************* //

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/*--------------------------------*- 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 transportProperties;
}
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
transportModel Newtonian;
nu nu [ 0 2 -1 0 0 0 0 ] 1e-05;
kf kf [ 1 1 -3 -1 0 0 0 ] 0.026;
Cp Cp [ 0 2 -2 -1 0 0 0 ] 1005;
Cv Cv [ 0 2 -2 -1 0 0 0 ] 718;
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;
}
// ************************************************************************* //

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/*--------------------------------*- 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;
// ************************************************************************* //

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#!/bin/sh
# Source run functions
. $WM_PROJECT_DIR/bin/tools/RunFunctions
if [ $# -eq 0 ]
then
dBname="dataBase"
else
dBname=$1
fi
#rm log.decomposePar
#runApplication decomposePar -force
cpdirs="system constant"
for f in $cpdirs
do
cp -r $f $dBname/$f
done
cd $dBname
rm log.decomposePar
runApplication decomposePar -force -time 0:
rm -rf $cpdirs
rm -rf processor*/constant
for proc in processor*
do
echo "Transferring decomposed recurrence fields of $dBname/$proc to $proc."
rm -r ../$proc/$dBname
mkdir ../$proc/$dBname
mv $proc/* ../$proc/$dBname/
rm -rf $proc
done

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/*--------------------------------*- 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 CO;
}
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
dimensions [0 0 0 0 0 0 0];
internalField uniform 0.4;
boundaryField
{
outlet
{
type zeroGradient;
}
walls
{
type zeroGradient;
}
inlet
{
type fixedValue;
value uniform 0.4;
}
}
// ************************************************************************* //

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/*--------------------------------*- 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 CO2;
}
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
dimensions [0 0 0 0 0 0 0];
internalField uniform 0.3;
boundaryField
{
outlet
{
type zeroGradient;
}
walls
{
type zeroGradient;
}
inlet
{
type fixedValue;
value uniform 0.0;
}
}
// ************************************************************************* //

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/*--------------------------------*- 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;
boundaryField
{
walls
{
type zeroGradient;
}
inlet
{
type zeroGradient;
}
outlet
{
type zeroGradient;
}
}
// ************************************************************************* //

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/*--------------------------------*- 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 N2;
}
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
dimensions [0 0 0 0 0 0 0];
internalField uniform 0.60;
boundaryField
{
outlet
{
type zeroGradient;
}
walls
{
type zeroGradient;
}
inlet
{
type fixedValue;
value uniform 0.60;
}
}
// ************************************************************************* //

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/*--------------------------------*- 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 T;
}
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
dimensions [0 0 0 1 0 0 0];
internalField uniform 1223;
boundaryField
{
walls
{
type fixedValue;
value uniform 1223;
}
inlet
{
type fixedValue;
value uniform 1223;
}
outlet
{
type zeroGradient;
}
}
// ************************************************************************* //

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/*--------------------------------*- 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;
object U;
}
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
dimensions [0 1 -1 0 0 0 0];
internalField uniform (0 0 0);
boundaryField
{
walls
{
//type slip;
type uniformFixedValue;
uniformValue constant (0 0 0);
}
// ratio of crosssection to inlet currently 1.25, need to scale superficial velocity accordingly
inlet
{
type flowRateInletVelocity;
massFlowRate constant 0.00105;
rhoInlet 0.5;
}
outlet
{
type zeroGradient;
}
}
// ************************************************************************* //

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/*--------------------------------*- 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
{
walls
{
type zeroGradient;
}
bottom
{
type zeroGradient;
}
inlet
{
type zeroGradient;
}
outlet
{
type zeroGradient;
}
}
// ************************************************************************* //

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/*--------------------------------*- 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;
object addSource;
}
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
dimensions [1 -1 -3 0 0 0 0];
internalField uniform 0;
boundaryField
{
walls
{
type zeroGradient;
value uniform 0;
}
inlet
{
type zeroGradient;
value uniform 0;
}
outlet
{
type zeroGradient;
value uniform 0;
}
}
// ************************************************************************* //

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/*--------------------------------*- 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;
object p;
}
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
dimensions [1 -1 -2 0 0 0 0];
internalField uniform 1e5;
boundaryField
{
walls
{
// type zeroGradient;
type fixedFluxPressure;
}
inlet
{
type zeroGradient;
// type fixedFluxExtrapolatedPressure;
//type fixedFluxPressure;
// value uniform 1.03e5;
}
outlet
{
type uniformFixedValue;
uniformValue constant 1e5;
}
}
// ************************************************************************* //

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/*--------------------------------*- 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 volVectorField;
object particleForces;
}
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
dimensions [2 -5 -2 0 0 0 0];
internalField uniform (0 0 0);
boundaryField
{
walls
{
type zeroGradient;
}
inlet
{
type zeroGradient;
}
outlet
{
type zeroGradient;
}
}
// ************************************************************************* //

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/*--------------------------------*- 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
{
walls
{
type zeroGradient;
}
inlet
{
type fixedValue;
value uniform 1.0;
}
outlet
{
type fixedValue;
value uniform 1.0;
}
}
// ************************************************************************* //

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/*--------------------------------*- C++ -*----------------------------------*\
| ========= | |
| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox |
| \\ / O peration | |
| \\ / A nd | Copyright (C) 2016 Ehsan Madadi-Kandjani |
| \\/ M anipulation | |
\*---------------------------------------------------------------------------*/
FoamFile
{
version 2.0;
format ascii;
class dictionary;
object blockMeshDict;
}
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
// General macros to create cylinder mesh
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
convertToMeters 1.0;
// Inner square side half
// Inner square side curvature
// cylinder radius
// Height of cylinder
// Base z
// Outlet z
// Number of cells at inner square
// Number of cells between inner square and circle
// Number of cells in the cylinder height
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
// 45 degree points angle
// Half of 45 degree points angle
// Inner square x and y position
// x
// y
// Circle x and y positions
// x
// y
// Inner square x and y position middle curvatures
// x
// y
// Circle x and y positions middle curvatures
// x
// y
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
vertices
(
(0.02 -0.02 0) // Vertex s0b = 0
(-0.02 -0.02 0) // Vertex s1b = 1
(-0.02 0.02 0) // Vertex s2b = 2
(0.02 0.02 0) // Vertex s3b = 3
(0.0353553390593274 -0.0353553390593274 0) // Vertex r0b = 4
(-0.0353553390593274 -0.0353553390593274 0) // Vertex r1b = 5
(-0.0353553390593274 0.0353553390593274 0) // Vertex r2b = 6
(0.0353553390593274 0.0353553390593274 0) // Vertex r3b = 7
(0.02 -0.02 0.2) // Vertex s0t = 8
(-0.02 -0.02 0.2) // Vertex s1t = 9
(-0.02 0.02 0.2) // Vertex s2t = 10
(0.02 0.02 0.2) // Vertex s3t = 11
(0.0353553390593274 -0.0353553390593274 0.2) // Vertex r0t = 12
(-0.0353553390593274 -0.0353553390593274 0.2) // Vertex r1t = 13
(-0.0353553390593274 0.0353553390593274 0.2) // Vertex r2t = 14
(0.0353553390593274 0.0353553390593274 0.2) // Vertex r3t = 15
);
blocks
(
//block0
hex (1 0 3 2 9 8 11 10)
square
(6 6 20)
simpleGrading (1 1 1)
//block1
hex (0 4 7 3 8 12 15 11)
innerCircle
(4 6 20)
simpleGrading (0.5 1 1)
//block2
hex (3 7 6 2 11 15 14 10)
innerCircle
(4 6 20)
simpleGrading (0.5 1 1)
//block3
hex (2 6 5 1 10 14 13 9)
innerCircle
(4 6 20)
simpleGrading (0.5 1 1)
//block4
hex (1 5 4 0 9 13 12 8)
innerCircle
(4 6 20)
simpleGrading (0.5 1 1)
);
edges
(
//Circle edges
arc 7 4 (0.05 0 0)
arc 4 5 (3.06161699786839e-18 -0.05 0)
arc 5 6 (-0.05 6.12323399573675e-18 0)
arc 6 7 (3.06161699786839e-18 0.05 0)
//Circle edges
arc 15 12 (0.05 0 0.2)
arc 12 13 (3.06161699786839e-18 -0.05 0.2)
arc 13 14 (-0.05 6.12323399573675e-18 0.2)
arc 14 15 (3.06161699786839e-18 0.05 0.2)
arc 3 0 (0.025 0 0)
arc 0 1 (0 -0.025 0)
arc 1 2 (-0.025 0 0)
arc 2 3 (0 0.025 0)
arc 11 8 (0.025 0 0.2)
arc 8 9 (0 -0.025 0.2)
arc 9 10 (-0.025 0 0.2)
arc 10 11 (0 0.025 0.2)
);
patches
(
wall walls
(
(4 7 15 12)
(5 4 12 13)
(6 5 13 14)
(7 6 14 15)
)
patch inlet
(
(3 0 1 2)
(3 7 4 0)
(2 6 7 3)
(1 5 6 2)
(0 4 5 1)
)
patch outlet
(
(11 10 9 8)
(11 8 12 15)
(10 11 15 14)
(9 10 14 13)
(8 9 13 12)
)
);
mergePatchPairs
(
);

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/*--------------------------------*- C++ -*----------------------------------*\
| ========= | |
| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox |
| \\ / O peration | |
| \\ / A nd | Copyright (C) 2016 Ehsan Madadi-Kandjani |
| \\/ M anipulation | |
\*---------------------------------------------------------------------------*/
FoamFile
{
version 2.0;
`format' ascii;
class dictionary;
object blockMeshDict;
}
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
// General macros to create cylinder mesh
changecom(//)changequote([,])
define(calc, [esyscmd(perl -e 'use Math::Trig; print ($1)')])
define(VCOUNT, 0)
define(vlabel, [[// ]Vertex $1 = VCOUNT define($1, VCOUNT)define([VCOUNT], incr(VCOUNT))])
define(hex2D, hex ($1b $2b $3b $4b $1t $2t $3t $4t))
define(btQuad, ($1b $2b $2t $1t))
define(topQuad, ($1t $4t $3t $2t))
define(bottomQuad, ($1b $2b $3b $4b))
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
convertToMeters 1.0;
// Inner square side half
define(s, 0.02)
// Inner square side curvature
define(sc, 0.025)
// cylinder radius
define(r, 0.05)
// Height of cylinder
define(z, 0.2)
// Base z
define(Zb, 0)
// Outlet z
define(Zt, calc(Zb + z))
// Number of cells at inner square
define(Ns, 6)
// Number of cells between inner square and circle
define(Ni, 4)
// Number of cells in the cylinder height
define(Nz, 20)
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
define(vert, (x$1$2 y$1$2 $3))
define(evert, (ex$1$2 ey$1$2 $3))
// 45 degree points angle
define(a0, -45)
define(a1, -135)
define(a2, 135)
define(a3, 45)
// Half of 45 degree points angle
define(ea0, 0)
define(ea1, -90)
define(ea2, 180)
define(ea3, 90)
define(ca0, calc(cos((pi/180)*a0)))
define(ca1, calc(cos((pi/180)*a1)))
define(ca2, calc(cos((pi/180)*a2)))
define(ca3, calc(cos((pi/180)*a3)))
define(sa0, calc(sin((pi/180)*a0)))
define(sa1, calc(sin((pi/180)*a1)))
define(sa2, calc(sin((pi/180)*a2)))
define(sa3, calc(sin((pi/180)*a3)))
define(cea0, calc(cos((pi/180)*ea0)))
define(cea1, calc(cos((pi/180)*ea1)))
define(cea2, calc(cos((pi/180)*ea2)))
define(cea3, calc(cos((pi/180)*ea3)))
define(sea0, calc(sin((pi/180)*ea0)))
define(sea1, calc(sin((pi/180)*ea1)))
define(sea2, calc(sin((pi/180)*ea2)))
define(sea3, calc(sin((pi/180)*ea3)))
// Inner square x and y position
// x
define(x00, s)
define(x01, calc(-1.0*s))
define(x02, calc(-1.0*s))
define(x03, s)
// y
define(y00, calc(-1.0*s))
define(y01, calc(-1.0*s))
define(y02, s)
define(y03, s)
// Circle x and y positions
// x
define(x10, calc(r*ca0))
define(x11, calc(r*ca1))
define(x12, calc(r*ca2))
define(x13, calc(r*ca3))
// y
define(y10, calc(r*sa0))
define(y11, calc(r*sa1))
define(y12, calc(r*sa2))
define(y13, calc(r*sa3))
// Inner square x and y position middle curvatures
// x
define(ex00, sc)
define(ex01, 0)
define(ex02, calc(-1.0*sc))
define(ex03, 0)
// y
define(ey00, 0)
define(ey01, calc(-1.0*sc))
define(ey02, 0)
define(ey03, sc)
// Circle x and y positions middle curvatures
// x
define(ex10, calc(r*cea0))
define(ex11, calc(r*cea1))
define(ex12, calc(r*cea2))
define(ex13, calc(r*cea3))
// y
define(ey10, calc(r*sea0))
define(ey11, calc(r*sea1))
define(ey12, calc(r*sea2))
define(ey13, calc(r*sea3))
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
vertices
(
vert(0, 0, Zb) vlabel(s0b)
vert(0, 1, Zb) vlabel(s1b)
vert(0, 2, Zb) vlabel(s2b)
vert(0, 3, Zb) vlabel(s3b)
vert(1, 0, Zb) vlabel(r0b)
vert(1, 1, Zb) vlabel(r1b)
vert(1, 2, Zb) vlabel(r2b)
vert(1, 3, Zb) vlabel(r3b)
vert(0, 0, Zt) vlabel(s0t)
vert(0, 1, Zt) vlabel(s1t)
vert(0, 2, Zt) vlabel(s2t)
vert(0, 3, Zt) vlabel(s3t)
vert(1, 0, Zt) vlabel(r0t)
vert(1, 1, Zt) vlabel(r1t)
vert(1, 2, Zt) vlabel(r2t)
vert(1, 3, Zt) vlabel(r3t)
);
blocks
(
//block0
hex2D(s1, s0, s3, s2)
square
(Ns Ns Nz)
simpleGrading (1 1 1)
//block1
hex2D(s0, r0, r3, s3)
innerCircle
(Ni Ns Nz)
simpleGrading (0.5 1 1)
//block2
hex2D(s3, r3, r2, s2)
innerCircle
(Ni Ns Nz)
simpleGrading (0.5 1 1)
//block3
hex2D(s2, r2, r1, s1)
innerCircle
(Ni Ns Nz)
simpleGrading (0.5 1 1)
//block4
hex2D(s1, r1, r0, s0)
innerCircle
(Ni Ns Nz)
simpleGrading (0.5 1 1)
);
edges
(
//Circle edges
arc r3b r0b evert(1, 0, Zb)
arc r0b r1b evert(1, 1, Zb)
arc r1b r2b evert(1, 2, Zb)
arc r2b r3b evert(1, 3, Zb)
//Circle edges
arc r3t r0t evert(1, 0, Zt)
arc r0t r1t evert(1, 1, Zt)
arc r1t r2t evert(1, 2, Zt)
arc r2t r3t evert(1, 3, Zt)
arc s3b s0b evert(0, 0, Zb)
arc s0b s1b evert(0, 1, Zb)
arc s1b s2b evert(0, 2, Zb)
arc s2b s3b evert(0, 3, Zb)
arc s3t s0t evert(0, 0, Zt)
arc s0t s1t evert(0, 1, Zt)
arc s1t s2t evert(0, 2, Zt)
arc s2t s3t evert(0, 3, Zt)
);
patches
(
wall walls
(
btQuad(r0, r3)
btQuad(r1, r0)
btQuad(r2, r1)
btQuad(r3, r2)
)
patch inlet
(
bottomQuad(s3, s0, s1, s2)
bottomQuad(s3, r3, r0, s0)
bottomQuad(s2, r2, r3, s3)
bottomQuad(s1, r1, r2, s2)
bottomQuad(s0, r0, r1, s1)
)
patch outlet
(
topQuad(s3, s0, s1, s2)
topQuad(s3, r3, r0, s0)
topQuad(s2, r2, r3, s3)
topQuad(s1, r1, r2, s2)
topQuad(s0, r0, r1, s1)
)
);
mergePatchPairs
(
);

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@ -0,0 +1,57 @@
/*--------------------------------*- 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 potentialFoam;
startFrom startTime;
startTime 0;
stopAt endTime;
endTime 8000;
deltaT 0.125;
writeControl timeStep;
writeInterval 100000000;
purgeWrite 0;
writeFormat ascii;
writePrecision 6;
writeCompression off;
timeFormat general;
timePrecision 6;
runTimeModifiable true;
functions
{
moleFrac
{
type rhoReactionThermoMoleFractions;
}
}
// ************************************************************************* //

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@ -0,0 +1,31 @@
/*-------------------------------*- C++ -*---------------------------------*\
| ========= |
| \\ / OpenFOAM |
| \\ / |
| \\ / The Open Source CFD Toolbox |
| \\/ http://www.OpenFOAM.org |
\*-------------------------------------------------------------------------*/
FoamFile
{
version 2.0;
format ascii;
class dictionary;
note "mesh decomposition control dictionary";
location "system";
object decomposeParDict;
}
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
numberOfSubdomains 8;
method scotch;
simpleCoeffs
{
n (1 1 8);
delta 0.001;
}
// ************************************************************************* //

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@ -0,0 +1,32 @@
/*--------------------------------*- 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;
}
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
// OF 6
source1
{
type limitTemperature;
active yes;
limitTemperatureCoeffs
{
active yes;
selectionMode all;
min 1222;
max 1224;
}
}

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@ -0,0 +1,93 @@
/*--------------------------------*- 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 "system";
object fvSchemes;
}
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
ddtSchemes
{
default Euler;
}
gradSchemes
{
default Gauss linear;
grad(p) cellLimited Gauss linear 1;
// grad(U) Gauss linear;
grad(U) cellLimited Gauss linear 1;
}
divSchemes
{
default Gauss linear;
div(phi,U) Gauss upwind;
div(phi,k) Gauss limitedLinear 1;
div(phi,epsilon) Gauss limitedLinear 1;
div(phi,R) Gauss limitedLinear 1;
div(R) Gauss linear;
div(phi,nuTilda) Gauss limitedLinear 1;
div((viscousTerm*dev(grad(U).T()))) Gauss linear;
div((nu*dev(grad(U).T()))) Gauss linear;
div(phi,Yi_h) Gauss multivariateSelection
{
CO limitedLinear01 1;
H2 limitedLinear01 1;
N2 limitedLinear01 1;
H2O limitedLinear01 1;
CO2 limitedLinear01 1;
O2 limitedLinear01 1;
h limitedLinear 1;
e limitedLinear 1;
}
div((nuEff*dev(grad(U).T()))) Gauss linear;
}
laplacianSchemes
{
/*
default Gauss linear corrected;
laplacian(viscousTerm,U) Gauss linear corrected;
laplacian(nu,U) Gauss linear corrected;
laplacian(nuEff,U) Gauss linear corrected;
laplacian((1|A(U)),p) Gauss linear corrected;
laplacian((voidfraction2|A(U)),p) Gauss linear corrected;
laplacian(DkEff,k) Gauss linear corrected;
laplacian(DepsilonEff,epsilon) Gauss linear corrected;
laplacian(DREff,R) Gauss linear corrected;
laplacian(DnuTildaEff,nuTilda) Gauss linear corrected;
*/
default Gauss linear limited 0.333;
}
interpolationSchemes
{
default linear;
interpolate(U) linear;
}
snGradSchemes
{
// default corrected;
default limited 0.333;
}
fluxRequired
{
default no;
p ;
}
// ************************************************************************* //

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@ -0,0 +1,150 @@
/*--------------------------------*- 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|rho|correctedField|partTemp)"
{
solver PCG;
preconditioner DIC;
tolerance 1e-7;
relTol 1e-2;
}
"(p|rho|correctedField|partTemp)Final"
{
$p;
relTol 0;
}
"(U|k|e|epsilon|R|nuTilda|c)"
{
solver smoothSolver;
smoother GaussSeidel;
tolerance 1e-8;
relTol 1e-2;
}
"(U|e|k|nuTilda)Final"
{
$U;
relTol 0;
}
"(Yi|CO|CO2|H2|H2O|O2|N2)"
{
solver smoothSolver;
smoother symGaussSeidel;
tolerance 1e-07;
relTol 0.01;
maxIter 100;
}
"(Yi|CO|CO2|H2|H2O|O2|N2)Final"
{
$Yi;
tolerance 1e-06;
relTol 0;
maxIter 100;
}
T
{
solver PBiCG;
preconditioner DILU;
tolerance 1e-7;
relTol 0;
}
"(voidfraction|Ksl|UsNext|voidfractionNext|sSmoothField|vSmoothField|fSmooth)"
{
solver PCG;
preconditioner DIC;
tolerance 1e-09;
relTol 1e-06;
}
}
PIMPLE
{
momentumPredictor yes;
nOuterCorrectors 10;
nCorrectors 1;
nNonOrthogonalCorrectors 0;
rhoMin rhoMin [ 1 -3 0 0 0 ] 0.1;
rhoMax rhoMax [ 1 -3 0 0 0 ] 5.0;
pMin pMin [ 1 -1 -2 0 0 ] 90000;
pMax pMax [ 1 -1 -2 0 0 ] 500000;
// pMin 90000;
// pMax 500000;
UMax UMax [ 0 1 -1 0 0 ] 250;
}
PISO
{
nCorrectors 4;
nNonOrthogonalCorrectors 1;
pRefCell 0;
pRefValue 0;
}
relaxationFactors
{
fields
{
U 0.3;
p 0.3;
UFinal 0.3;
pFinal 0.3;
CO 0.3;
COFinal 0.3;
CO2 0.3;
CO2Final 0.3;
O2 0.3;
O2Final 0.3;
N2 0.3;
N2Final 0.3;
e 0.3;
he 0.3;
eFinal 0.3;
heFinal 0.3;
}
equations
{
// CO 0.3;
// COFinal 0.3;
// CO2 0.3;
// CO2Final 0.3;
// O2 0.3;
// O2Final 0.3;
// N2 0.3;
// N2Final 0.3;
// e 0.3;
// he 0.3;
// eFinal 0.3;
// heFinal 0.3;
".*" 0.3;
}
}
// ************************************************************************* //

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# DEM-parameters
variable partDens equal 3300 # density
variable partDensHeavy equal 8000 # density
#variable partRad equal 0.001 # particle radius
variable partRad equal 0.0055 # particle radius
variable partVol equal 4*3.14/3*${partRad}^3
variable yM equal 5.e6 # Young's modulus
variable pR equal 0.25 # Poisson ratio
variable rest equal 0.66 # coefficient of restitution
variable fric equal 0.95 # coefficient of friction
variable roll equal 0.15 # for particles and walls with friction
variable noRoll equal 0 # for frictionless walls
variable cV equal 0.1 # characteristic velocity
variable Tpart equal 298
variable dt equal 0.125
variable skin equal 0.005
# particle settling loop parameters
variable vthre equal 0.0001
# Geometry
variable cylrad equal 0.0415
variable fillH equal 0.35
variable fillH1 equal ${fillH}-0.025
variable fillH2 equal ${fillH1}+2*0.0024
variable fillV equal ${fillH}*${cylrad}^2*3.14
variable nPart equal ceil(${fillV}*0.7/${partVol})

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# particle properties
#####################
# ore
# obtain H volume fraction from initial particle density (fully unreduced); then compute volume fractions for inner layers according to Kinaci et al. CES 227 (2020) [ATTENTION: correct conversion factors are q_HM = 0.9666, q_MW = 0.9309, q_WFe = 0.7773]; set porosities = 1 - volume fraction
#fix porosity_ore all property/atom porosity_ore vector yes no no 0.61 0.34 0.19 0.17 # values for ore in Kinaci et al. CES 227 (2020), corresponding to rho = 4300 for hematite
fix porosity_ore all property/global porosity_ore vector 0.71 0.48 0.38 0.37
fix tortuosity_ore all property/global tortuosity_ore scalar 3
fix pore_diameter_ore all property/global pore_diameter_ore vector 3.e-07 1.75e-05 1.1e-05
fix layerDensities_ore all property/global density_ore vector 7870. 5740. 5170. 5240.
# define layer properties
fix LayerRelRadii all property/atom relRadii vector yes no no 1.0 0.998 0.995 0.98
# define fix for rho_eff and fracRed - initialize as zero
fix fracRed all property/atom fracRed vector yes no no 0. 0. 0.
fix rhoeff all property/atom rhoeff vector yes no no 0. 0. 0. 0.
# define fix for mass layer - initial testing
fix LayerMasses all property/atom massLayer vector yes no no 0. 0. 0. 0.
# ore reactions
###############
# Activate for 3-layer unreacted core shrink model
fix chem0 ore chem/shrink/core speciesA CO molMassA 0.02801 speciesC CO2 molMassC 0.04401 nevery 1 screen no cg 1 limit_reactant_consumption no
# Material properties for chemical reaction
fix k0_chem0 ore property/global k0_chem0 vector 10 18 3700
fix Ea_chem0 ore property/global Ea_chem0 vector 69488 73674 113859

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##############
# cfd coupling
##############
variable Tin equal 1223
####
# uncomment if molten iron to be pictured as trickling particles
#variable vtrickle equal -0.05
#fix execSetV all execute ${Ncouple} "set group fullyDeformed property/atom vrec 0.0 0.0 ${vtrickle}" start_of_step
#####
fix cfd all couple/cfd couple_every 1 mpi
fix cfd1 all couple/cfd/force transfer_force no transfer_torque no transfer_density yes transfer_type yes # transfer_property name effvolfactor type scalar-atom
fix cfd1b all couple/cfd/recurrence transfer_force no transfer_fluctuations no
fix cfd2 all couple/cfd/convection T0 ${Tin} transfer_conduction no max_change 1.0
fix cfd3 all couple/cfd/parttempfield T0 ${Tin}
fix cfd4 all couple/cfd/chemistry n_species 3 species_names CO CO2 N2 n_diff 2 diffusant_names CO CO2 transfer_reactant no init_layer_radii no
#fix integr all nve/sphere/limit vlimit 0.05 omegalimit 100
run 0
velocity all set 0.0 0.0 0.0

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## material properties
include ../DEM/DEMparameters
###############################################
atom_style granular
atom_modify map array
communicate single vel yes
boundary f f f
newton off
units si
processors 1 1 8
# option B
read_restart ../DEM/liggghts.restart
group dummy type 1
group ore type 2
reset_timestep 0
neighbor ${skin} bin
neigh_modify delay 0
group fullyDeformed empty
neigh_modify exclude group fullyDeformed all
timestep 0.125
include ../DEM/in.material_parameters
include ../DEM/in.chemistry
include ../DEM/in.coupling_integration
#include ../DEM/in.output
include ../DEM/in.monitor
########
# limits
########
# particle temperatures
fix limTpart all limit/property/atom Temp min 1222 max 1224

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###############################################
# material properties
include ../DEM/DEMparameters
###############################################
atom_style granular
atom_modify map array
communicate single vel yes
boundary f f f
newton off
units si
#processors 1 1 8
region reg block -${cylrad} ${cylrad} -${cylrad} ${cylrad} 0.0 0.45 units box
create_box 2 reg
neighbor 0.001 bin
neigh_modify delay 0
#Material properties required for granular pair styles
fix m1 all property/global youngsModulus peratomtype ${yM} ${yM}
fix m2 all property/global poissonsRatio peratomtype ${pR} ${pR}
fix m3 all property/global coefficientRestitution peratomtypepair 2 ${rest} ${rest} ${rest} ${rest}
fix m4 all property/global coefficientFriction peratomtypepair 2 ${fric} ${fric} ${fric} ${fric}
fix m5 all property/global coefficientRollingFriction peratomtypepair 2 ${roll} ${roll} ${roll} ${roll}
fix m6 all property/global characteristicVelocity scalar ${cV}
#pair style
pair_style gran model hertz tangential history rolling_friction cdt
pair_coeff * *
#timestep, gravity
timestep 0.00001
fix gravi all gravity 9.81 vector 0.0 0.0 -1.0
fix zwall1 all wall/gran model hertz tangential history primitive type 1 zplane 0.0
#fix zwall2 all wall/gran model hertz tangential history primitive type 1 zplane 1.3
fix cylwalls all wall/gran model hertz tangential history primitive type 1 zcylinder ${cylrad} 0. 0.
fix integr all nve/sphere
#fix ts_check all check/timestep/gran 10000 0.1 0.1
#screen output
compute rke all erotate/sphere
thermo_style custom step atoms ke c_rke vol
thermo 5000
thermo_modify lost ignore norm no
compute_modify thermo_temp dynamic yes
fix pts1 all particletemplate/sphere 1 atom_type 1 density constant ${partDens} radius constant ${partRad}
fix pdd1 all particledistribution/discrete 1.0 1 pts1 1.0
fix pts2 all particletemplate/sphere 1 atom_type 2 density constant ${partDens} radius constant ${partRad}
fix pdd2 all particledistribution/discrete 1.0 1 pts2 1.0
region insReg0 cylinder z 0. 0. ${cylrad} 0.0 0.05 units box
fix ins0 all insert/pack/dense seed 123 region insReg0 distributiontemplate pdd1 volumefraction_region 0.57
run 1
region insReg1 cylinder z 0. 0. ${cylrad} 0.055 0.25 units box
fix ins1 all insert/pack seed 1001 distributiontemplate pdd2 insert_every once overlapcheck yes mass_in_region 0.5 region insReg1 ntry_mc 10000
run 1
region insReg2 cylinder z 0. 0. ${cylrad} 0.26 0.4 units box
fix ins2 all insert/pack/dense seed 123 region insReg2 distributiontemplate pdd1 volumefraction_region 0.57
run 1
#======================================================================
#- settling
variable vcmx equal vcm(all,x)
variable vcmy equal vcm(all,y)
variable vcmz equal vcm(all,z)
variable vave equal sqrt(v_vcmx*v_vcmx+v_vcmy*v_vcmy+v_vcmz*v_vcmz)
print ${vave}
run 1000000
#======================================================================
region delReg block -${cylrad} ${cylrad} -${cylrad} ${cylrad} 0.2 INF units box
run 1 every 1 "delete_atoms region delReg"
fix zwall2 all wall/gran model hertz tangential history primitive type 1 zplane 0.2
run 5000
run 1 every 1 "delete_atoms region delReg"
run 5000
write_restart liggghts.restart
write_dump all custom/vtk ../DEM/finalState.vtk id type radius mass density x y z

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fix m1 all property/global youngsModulus peratomtype ${yM} ${yM}
fix m2 all property/global poissonsRatio peratomtype ${pR} ${pR}
fix m3 all property/global coefficientRestitution peratomtypepair 2 ${rest} ${rest} ${rest} ${rest}
fix m4 all property/global coefficientFriction peratomtypepair 2 ${fric} ${fric} ${fric} ${fric}
fix m5 all property/global coefficientRollingFriction peratomtypepair 2 ${roll} ${roll} ${roll} ${roll}
fix m6 all property/global characteristicVelocity scalar ${cV}
fix ftco all property/global thermalConductivity peratomtype 1.7 80
# constant Cp
#fix ftca all property/global thermalCapacity peratomtype 850 850 600 600 1.0
# variable Cp
fix ftca all property/atom thermalCapacity scalar yes no no 600

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variable time equal time
variable m1 equal mass(ore)
print 'initial mass = ${m1}'
compute layermasses all reduce sum f_LayerMasses[1] f_LayerMasses[2] f_LayerMasses[3] f_LayerMasses[4]
fix layermasses all ave/time 1 1 1 c_layermasses[1] c_layermasses[2] c_layermasses[3] c_layermasses[4]
variable lmass1 equal f_layermasses[1]
variable lmass2 equal f_layermasses[2]
variable lmass3 equal f_layermasses[3]
variable lmass4 equal f_layermasses[4]
variable lmasstot equal f_layermasses[1]+f_layermasses[2]+f_layermasses[3]+f_layermasses[4]
fix printmasslayer all print 80 "${time} ${m1} ${lmass1} ${lmass2} ${lmass3} ${lmass4} ${lmasstot}" &
file ../DEM/monitor/mass_layer.dat title "#time mass lmass1 lmass2 lmass3 lmass4 lmass_{tot}" screen no

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########
# output
########
#compute 1 all erotate/sphere
#thermo_style custom step atoms ke c_1 vol c_csumMT
#thermo 100
#thermo_modify lost ignore norm no
#compute_modify thermo_temp dynamic yes
# average particle temperature
##############################
variable time equal step*dt
variable currStep equal step
region total block INF INF INF INF INF INF units box
variable np equal count(all,total)
compute sumtemp all reduce/region total sum f_Temp[0]
variable sumT1 equal c_sumtemp
variable Tave equal v_sumT1/v_np
# mass-weighted temperature
###########################
variable mT atom mass*f_Temp
compute csumMT all reduce sum v_mT
variable sumMT equal c_csumMT
variable totMass equal mass(all)
variable TaveM equal v_sumMT/v_totMass
fix printheat all print ${Nmonitor} "${time} ${Tave} ${TaveM}" append ${dumppath}/monitor/temp_ave.txt title "#time T_ave T_ave_mass"
# chemistry output
##################
variable nore equal count(ore)
variable ncoke equal count(coke)
## Check Layer Radii and Write them to files ###
compute layerRadO1 ore reduce sum f_LayerRelRadii[1]
fix redRadO1 ore ave/time 1 1 1 c_layerRadO1
variable rrO1 equal f_redRadO1/v_nore
compute layerRadO2 ore reduce sum f_LayerRelRadii[2]
fix redRadO2 ore ave/time 1 1 1 c_layerRadO2
variable rrO2 equal f_redRadO2/v_nore
compute layerRadO3 ore reduce sum f_LayerRelRadii[3]
fix redRadO3 ore ave/time 1 1 1 c_layerRadO3
variable rrO3 equal f_redRadO3/v_nore
compute layerRadO4 ore reduce sum f_LayerRelRadii[4]
fix redRadO4 ore ave/time 1 1 1 c_layerRadO4
variable rrO4 equal f_redRadO4/v_nore
compute layerRadC1 coke reduce sum f_LayerRelRadii[1]
fix redRadC1 coke ave/time 1 1 1 c_layerRadC1
variable rrC1 equal f_redRadC1/v_ncoke
compute layerRadC2 coke reduce sum f_LayerRelRadii[2]
fix redRadC2 coke ave/time 1 1 1 c_layerRadC2
variable rrC2 equal f_redRadC2/v_ncoke
variable reductionDegree atom 1./9.*f_fracRed[1]+2./9.*f_fracRed[2]+6./9.*f_fracRed[3]
fix printRelRadiiOre all print ${Nmonitor} "${time} ${rrO1} ${rrO2} ${rrO3} ${rrO4}" append ${dumppath}/post/relRadiiOre.txt title "#time relRadO_1 relRadO_2 relRadO_3 relRadO_4"
fix printRelRadiiCoke all print ${Nmonitor} "${time} ${rrC1} ${rrC2}" append ${dumppath}/post/relRadiiCoke.txt title "#time relRadC_1 relRadC_2"
# dump data
###########
dump dmp1 all custom/vtk ${Ndump} ${dumppath}/post/dump*.dataDrivenCFD.vtk id type radius x y z vx vy vz fx fy fz mass f_Temp[0] f_convectiveHeatFlux[0] f_fracRed[1] f_fracRed[2] f_fracRed[3] f_LayerRelRadii[1] f_LayerRelRadii[2] f_LayerRelRadii[3] f_LayerRelRadii[4] f_Aterm_chem0[1] f_Aterm_chem0[2] f_Aterm_chem0[3] f_Bterm_chem0[1] f_Bterm_chem0[2] f_Bterm_chem0[3] f_Massterm_chem0[0] f_Aterm_chem1[1] f_Aterm_chem1[2] f_Aterm_chem1[3] f_Bterm_chem1[1] f_Bterm_chem1[2] f_Bterm_chem1[3] f_Massterm_chem1[0] f_Aterm_chem2[0] f_Bterm_chem2[0] f_Massterm_chem2[0] f_Aterm_chem3[0] f_Bterm_chem3[0] f_Massterm_chem3[0] f_Aterm_chem4[0] f_Bterm_chem4[0] f_Massterm_chem4[0] f_Aterm_chem5[0] f_Bterm_chem5[0] f_Massterm_chem5[0] f_heatFlux[0] f_conductiveHeatFlux[0] v_reductionDegree f_reactionHeat[0]
dump dmp2 coke custom ${Nrestart} ${dumppath}/restart/dump*.relRadii1 id type x y z f_LayerRelRadii[1] f_LayerRelRadii[2] f_LayerRelRadii[3] f_LayerRelRadii[4]
dump dmp3 finecoke custom ${Nrestart} ${dumppath}/restart/dump*.relRadii2 id type x y z f_LayerRelRadii[1] f_LayerRelRadii[2] f_LayerRelRadii[3] f_LayerRelRadii[4]
dump dmp4 ore custom ${Nrestart} ${dumppath}/restart/dump*.relRadii3 id type x y z f_LayerRelRadii[1] f_LayerRelRadii[2] f_LayerRelRadii[3] f_LayerRelRadii[4]
dump dmp5 fineore custom ${Nrestart} ${dumppath}/restart/dump*.relRadii4 id type x y z f_LayerRelRadii[1] f_LayerRelRadii[2] f_LayerRelRadii[3] f_LayerRelRadii[4]
dump dmp6 all custom ${Nrestart} ${dumppath}/restart/initFullState* id type radius mass density x y z
compute 1 all erotate/sphere
thermo_style custom step atoms ke c_1 vol c_csumMT c_cm1 c_cm2 c_cm3 c_cm4 c_cTi c_cTgi c_cCOi c_cCO2i
thermo 100
thermo_modify lost ignore norm no
compute_modify thermo_temp dynamic yes
#dump dmp7 ore custom ${Ndump} ${dumppath}/post/dump*.ore id type radius x y z mass density f_LayerRelRadii[1] f_LayerRelRadii[2] f_LayerRelRadii[3] f_LayerRelRadii[4] f_LayerMasses[1] f_LayerMasses[2] f_LayerMasses[3] f_LayerMasses[4] f_fp[0] f_ftca[0]
#dump dmp8 coke custom ${Ndump} ${dumppath}/post/dump*.coke id type radius x y z mass density f_fp[0] f_ftca[0]
#dump dmp9 fineore custom ${Ndump} ${dumppath}/post/dump*.fineore id type radius x y z mass density f_LayerRelRadii[1] f_LayerRelRadii[2] f_LayerRelRadii[3] f_LayerRelRadii[4] f_LayerMasses[1] f_LayerMasses[2] f_LayerMasses[3] f_LayerMasses[4] f_fp[0] f_ftca[0] f_reactionHeat[0]

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Test case for ore reduction in a small cylinder
1) fill a cylinder with sperical particles (parDEMrun.sh)
2) create CFD mesh (mesh.sh)
3) introduce gas flow to reduce ore (parCFDDEMrun.sh)
Comments:
After particles have settled, they remain frozen to their positions.

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#time mass lmass1 lmass2 lmass3 lmass4 lmass_{tot}
10 0.493434041863914 0.00205514989592862 0.00660589076126408 0.0424146682964906 0.442358332910231 0.493434041863914
20 0.49245951911578 0.00205514989592862 0.00950580425245368 0.0612724294457584 0.419626135521639 0.492459519115779
30 0.491533853747881 0.00205514989592862 0.0126014178803977 0.0780855697545337 0.398791716217021 0.491533853747881
40 0.490649936786299 0.0020551948532625 0.0158465784505578 0.0932080011432098 0.379540162339268 0.490649936786298
50 0.48980226557356 0.00205651826396607 0.0192057421566188 0.106898176148744 0.361641829004232 0.48980226557356
60 0.488986100451775 0.00206271221043687 0.0226469919108037 0.1193514445094 0.344924951821135 0.488986100451775
70 0.488197674510037 0.00207593629857599 0.0261471189292331 0.130724756372543 0.329249862909684 0.488197674510037
80 0.487434187073883 0.00209646668971253 0.0296903546886684 0.141146545826279 0.314500819869223 0.487434187073883
90 0.486693464306797 0.00212374561405316 0.0332654287398584 0.150722982002698 0.300581307950187 0.486693464306797
100 0.485973426076247 0.00215857104586299 0.0368608469436771 0.159541381689852 0.287412626396855 0.485973426076247
110 0.485272086812471 0.00220272771429409 0.0404648940412023 0.167674765311812 0.274929699745162 0.485272086812471
120 0.484587966175177 0.0022564027638926 0.0440703459997776 0.17518692735743 0.263074290054077 0.484587966175177
130 0.483919896378486 0.0023191383558737 0.0476722750226317 0.182133238609454 0.251795244390526 0.483919896378486
140 0.483266855899709 0.00239048097776341 0.0512666856408547 0.188561778584629 0.241047910696461 0.483266855899709
150 0.482627938946594 0.00246979716551087 0.054851016201419 0.194514894919727 0.230792230659937 0.482627938946594
160 0.482002380434478 0.00255647440403806 0.0584230043346048 0.200029638095666 0.220993263600169 0.482002380434478
170 0.481389418337021 0.00265033116508886 0.0619800798950085 0.205138601749306 0.211620405527618 0.481389418337021
180 0.480788333898775 0.00275131939578165 0.0655198900838632 0.209870766780944 0.202646357638186 0.480788333898775
190 0.480198511647239 0.00285932489569668 0.0690403766546251 0.214251998485013 0.194046811611904 0.480198511647239
200 0.479619438333945 0.00297398109578522 0.0725403101796411 0.218305671485241 0.185799475573278 0.479619438333945
210 0.479050676506718 0.00309483779406924 0.0760188054338961 0.222052897735656 0.177884135543097 0.479050676506718
220 0.478491751332173 0.00322175272220709 0.0794747520097794 0.225512766928222 0.170282479671965 0.478491751332173
230 0.477942206696138 0.00335473745553208 0.0829068287565418 0.228702592806263 0.162978047677801 0.477942206696138
240 0.477401606492865 0.003493776230328 0.0863141075730743 0.231638183425298 0.155955539264164 0.477401606492865
250 0.476869543823169 0.00363889601366458 0.0896956740540771 0.234333926011858 0.149201047743569 0.476869543823169
260 0.476345684967191 0.0037899617860583 0.0930509463489371 0.236803032879381 0.142701743952814 0.476345684967191
270 0.475829704693984 0.00394691925711777 0.096379276971826 0.239057678159082 0.136445830305958 0.475829704693984
280 0.47532121341203 0.00411004085599288 0.0996796423624596 0.241109047141644 0.130422483051934 0.47532121341203
290 0.474819850835155 0.00427959933027457 0.102951012887075 0.242967492620945 0.12462174599686 0.474819850835155
300 0.474325375881525 0.00445542624577653 0.106193199873481 0.244642694439716 0.119034055322551 0.474325375881525
310 0.47383759065302 0.00463723078969086 0.109406320375662 0.246143619467683 0.113650420019984 0.47383759065302
320 0.473356238918391 0.00482505187395772 0.112589940927639 0.247478596093821 0.108462650022973 0.473356238918391
330 0.472881039426415 0.00501906803280593 0.115743491145508 0.248655381549098 0.103463098699003 0.472881039426415
340 0.472411808038782 0.00521911981755022 0.118866980830564 0.249681256348929 0.0986444510417402 0.472411808038783
350 0.471948356462611 0.00542512585890607 0.121960308936916 0.250563007389633 0.0939999142771559 0.471948356462611
360 0.471490488214803 0.00563706022735517 0.125023369804103 0.251306983962763 0.0895230742205818 0.471490488214803
370 0.471038022703491 0.00585485525544834 0.128056203834834 0.251919123848715 0.0852078397644945 0.471038022703491
380 0.470590819410091 0.00607834976417837 0.131058963010939 0.252405008515594 0.0810484981193789 0.470590819410091
390 0.470148730547618 0.00630742959128246 0.134031789968648 0.252769875152351 0.0770396358353364 0.470148730547618
400 0.469711597245998 0.00654206809128671 0.136974686672405 0.253018646583775 0.0731761958985304 0.469711597245998
410 0.46927927684286 0.00678220753438163 0.139887721012722 0.253155950717722 0.0694533975780347 0.469279276842859
420 0.468851642570818 0.00702773843129973 0.142771104728015 0.253186135618856 0.0658666637926472 0.468851642570818
430 0.468428551206996 0.00727864125908593 0.145624925798717 0.253113305495621 0.0624116786535722 0.468428551206996
440 0.468009898011481 0.0075347862065936 0.148449419994691 0.252941346227296 0.0590843455829006 0.468009898011481
450 0.467595557425268 0.00779615364866652 0.151244648878321 0.252673937229072 0.0558808176692078 0.467595557425268
460 0.467185405363116 0.00806273740858438 0.154010671496229 0.252314556114025 0.0527974403442773 0.467185405363116
470 0.466779350703461 0.00833441891072187 0.156747743814719 0.251866489819119 0.0498306981589008 0.466779350703461
480 0.466377292300248 0.00861112981130234 0.159456074605791 0.251332842750522 0.0469772451326322 0.466377292300248
490 0.465979154314444 0.00889273031895409 0.162135972093201 0.25071655501638 0.0442338968859091 0.465979154314444
500 0.46558484460185 0.00917916495190843 0.164787610395181 0.250020422216833 0.0415976470379266 0.465584844601849
510 0.465194265681034 0.00947041297019442 0.167411122035056 0.249247096374911 0.0390656343008725 0.465194265681034
520 0.464807335507448 0.00976641200777846 0.170006703394544 0.248399094675386 0.0366351254297398 0.464807335507447
530 0.464423988030738 0.0100670570760835 0.17257461163946 0.247478805636361 0.0343035136788331 0.464423988030738
540 0.464044171637892 0.0103721936647314 0.175115207352853 0.246488482580738 0.0320682880395706 0.464044171637892
550 0.463667824660517 0.0106817205157546 0.177628769782874 0.245430269650257 0.0299270647116316 0.463667824660517
560 0.463294874258445 0.0109955952793715 0.180115481358623 0.244306213673118 0.0278775839473317 0.463294874258445
570 0.46292526378887 0.0113137278611229 0.182575595944244 0.243118256311083 0.0259176836724196 0.46292526378887
580 0.462558925722485 0.0116360676373137 0.185009349372034 0.241868221498014 0.0240452872151237 0.462558925722485
590 0.462195807551822 0.0119625273276453 0.187417010436372 0.240557848103057 0.0222584216847481 0.462195807551823
600 0.461835831805752 0.0122931176765889 0.189798721943154 0.239188784334212 0.0205552078517971 0.461835831805752
610 0.461478924428081 0.0126278527438526 0.19215460690415 0.237762602127157 0.0189338626529216 0.461478924428081
620 0.461125027312407 0.012966701024727 0.194484845791486 0.236280793335352 0.0173926871608427 0.461125027312407
630 0.460774103626442 0.013309551572722 0.196789766529137 0.23474474696556 0.0159300385590222 0.460774103626442
640 0.460426098541204 0.0136563692598133 0.199069588534976 0.233155779576855 0.0145443611695601 0.460426098541204
650 0.460080974273298 0.0140070661699124 0.20132460621603 0.231515129285039 0.013234172602316 0.460080974273298
660 0.459738704749152 0.0143615227710436 0.203555152774049 0.22982396350446 0.0119980656995999 0.459738704749153
670 0.459399266560965 0.0147196196602568 0.205761558440754 0.22808338046766 0.0108347079922936 0.459399266560964
680 0.459062629169544 0.0150812644044363 0.207944139178809 0.226294395352593 0.00974283023370586 0.459062629169544
690 0.458728759874213 0.0154463787916989 0.2101031980732 0.224457950522122 0.00872123248719193 0.458728759874213
700 0.458397628687537 0.0158148863604327 0.212239024265503 0.22257493298302 0.00776878507858055 0.458397628687536
710 0.458069199886172 0.0161867401711689 0.214351861743143 0.22064617408971 0.00688442388214942 0.458069199886172
720 0.457743441357678 0.0165618873801316 0.216441961446955 0.218672451719277 0.00606714081131383 0.457743441357677
730 0.457420310826453 0.0169403230634692 0.218509487651847 0.216654521186756 0.00531597892438057 0.457420310826453
740 0.457099771379877 0.0173220177209467 0.220554662248781 0.214593102581762 0.00462998882838667 0.457099771379877
750 0.456781795768988 0.0177069069204143 0.222577742072926 0.212488958159533 0.0040081886161141 0.456781795768988
760 0.456466350988364 0.0180949429805701 0.224578911337735 0.210343042472018 0.00344945419804175 0.456466350988364
770 0.456153409005604 0.0184860233022929 0.226558351805158 0.208156857062682 0.00295217683547067 0.456153409005604
780 0.455842932417995 0.0188799618813823 0.228516070768917 0.205933774433245 0.00251312533445073 0.455842932417995
790 0.455534871188981 0.0192764549621994 0.230451832873147 0.203679778564795 0.00212680478883927 0.455534871188981
800 0.455229177971096 0.0196752323121334 0.232365456188619 0.201400187151041 0.00178830231930146 0.455229177971096
810 0.454925797579346 0.0200760014344116 0.234256675881942 0.199101088326314 0.00149203193667854 0.454925797579346
820 0.454624686568758 0.0204785741312468 0.236125437947495 0.196786254018512 0.00123442047150409 0.454624686568758
830 0.454325805727925 0.0208828155802221 0.2379717787189 0.194458378905758 0.00101283252304556 0.454325805727925
840 0.454029119016436 0.0212885571973765 0.239795696991469 0.192120606400478 0.000824258427111858 0.454029119016436
850 0.453734577280887 0.0216956787724586 0.241597174720594 0.189775912368609 0.000665811419225057 0.453734577280887
860 0.453442131318399 0.0221040191394666 0.243376120161609 0.187428020814199 0.000533971203124198 0.453442131318399
870 0.453151721146744 0.0225134320582616 0.245132338566594 0.185081113969924 0.000424836551964929 0.453151721146744
880 0.452863280163598 0.0229238340411649 0.246865653774602 0.182738725432085 0.000335066915745356 0.452863280163598
890 0.452576760940244 0.0233351020733977 0.24857601732094 0.180403913860032 0.000261727685874043 0.452576760940244
900 0.452292123544132 0.0237471303217468 0.250263460302844 0.178079050983261 0.000202481936279968 0.452292123544132
910 0.452009330359872 0.024159819492436 0.251928030320685 0.175766306944584 0.000155173602166692 0.452009330359872
920 0.4517283429453 0.0245730759549963 0.253569772675869 0.173467812725022 0.000117681589412949 0.451728342945301
930 0.451449125684644 0.0249868221074997 0.255188764980451 0.171185314082932 8.82245137614295e-05 0.451449125684644
940 0.45117164690618 0.025400993425205 0.256785123406956 0.168920155783409 6.5374290610093e-05 0.45117164690618
950 0.450895877035965 0.025815530354557 0.258358975742025 0.166673522497199 4.78484421841628e-05 0.450895877035965
960 0.450621788863497 0.0262303860101279 0.259910477073756 0.164446285052249 3.46407273632038e-05 0.450621788863497
970 0.450349354494856 0.0266455111020029 0.261439768429187 0.162239409324068 2.46656395986892e-05 0.450349354494856
980 0.450078549463427 0.0270608557511036 0.262947005692316 0.160053721275328 1.69667446792725e-05 0.450078549463427
990 0.449809351910175 0.027476401059116 0.264432397663347 0.157889415688769 1.11374989427591e-05 0.449809351910175
1000 0.449541744782578 0.0278921303729358 0.265896180373471 0.155746432579906 7.00145626489185e-06 0.449541744782578
1010 0.449275709388453 0.0283080190255109 0.26733856262303 0.153624946817497 4.18092241537987e-06 0.449275709388453
1020 0.449011225516672 0.0287240412285322 0.268759734686927 0.151525250831332 2.19876988086144e-06 0.449011225516671
1030 0.448748277359769 0.0291401805601684 0.270159920857384 0.149447283528172 8.92414044661887e-07 0.448748277359769
1040 0.448486850095637 0.029556425635008 0.271539355379212 0.147390860594663 2.0848675499274e-07 0.448486850095637
1050 0.448226927744799 0.0299727640758805 0.272898256832537 0.145355894032952 1.28034289795913e-08 0.448226927744799
1060 0.447968492526893 0.0303891783190104 0.27423681770961 0.143342496498273 0 0.447968492526893
1070 0.447711527805661 0.030805657332688 0.275555242360397 0.141350628112575 0 0.44771152780566
1080 0.447456020700517 0.031222190223118 0.276853754594765 0.139380075882634 0 0.447456020700517
1090 0.447201957716433 0.0316387699994147 0.278132572174002 0.137430615543017 0 0.447201957716433
1100 0.446949325553582 0.0320553895415832 0.279391910894222 0.135502025117776 0 0.446949325553582
1110 0.44669811119467 0.0324720419999529 0.280631981354591 0.133594087840126 0 0.44669811119467
1120 0.446448301840927 0.0328887203572838 0.281852992072866 0.131706589410778 0 0.446448301840927
1130 0.446199884981126 0.0333054176346315 0.283055147496335 0.12983931985016 0 0.446199884981126
1140 0.445952848158957 0.0337221275532908 0.284238647729277 0.127992072876389 0 0.445952848158957
1150 0.445707178718869 0.0341388450263185 0.285403689427406 0.126164644265145 0 0.445707178718869
1160 0.445462864434994 0.0345555644626056 0.286550466052608 0.12435683391978 0 0.445462864434994
1170 0.445219893085252 0.0349722808424508 0.287679168075415 0.122568444167386 0 0.445219893085252
1180 0.444978252547252 0.0353889896909243 0.288789981820261 0.120799281036066 0 0.444978252547252
1190 0.44473793122682 0.0358056854515252 0.289883092061517 0.119049153713779 0 0.44473793122682
1200 0.444498917684854 0.0362223627893441 0.290958680344431 0.117317874551079 0 0.444498917684854
1210 0.444261200486622 0.0366390170424661 0.292016924692286 0.11560525875187 0 0.444261200486622
1220 0.444024768320574 0.0370556438561171 0.293057999888579 0.113911124575878 0 0.444024768320574
1230 0.443789609977493 0.0374722388817395 0.294082079306311 0.112235291789443 0 0.443789609977493
1240 0.443555714658514 0.0378887975142117 0.295089332110967 0.110577585033335 0 0.443555714658514
1250 0.443323071473129 0.0383053157334633 0.296079925691969 0.108937830047696 0 0.443323071473129
1260 0.443091669584401 0.0387217900477453 0.297054023998551 0.107315855538105 0 0.443091669584401
1270 0.442861498710032 0.039138215855163 0.298011789221018 0.105711493633851 0 0.442861498710032
1280 0.442632548330566 0.0395545897401235 0.298953380640011 0.104124577950431 0 0.442632548330566
1290 0.44240480831711 0.0399709076633717 0.299878955484169 0.102554945169569 0 0.44240480831711
1300 0.442178268132117 0.0403871673476347 0.300788667420356 0.101002433364127 0 0.442178268132117
1310 0.441952917855166 0.0408033651930379 0.301682668608025 0.0994668840541024 0 0.441952917855166
1320 0.441728747598508 0.0412194980328398 0.302561108537709 0.097948141027959 0 0.441728747598508
1330 0.441505747393386 0.0416355632984749 0.303424134713163 0.0964460493817483 0 0.441505747393386
1340 0.441283907680808 0.0420515577999008 0.304271892316228 0.0949604575646792 0 0.441283907680808
1350 0.441063218725744 0.0424674792199563 0.305104524408512 0.0934912150972752 0 0.441063218725744
1360 0.440843671441774 0.0428833238767342 0.305922172336961 0.0920381752280791 0 0.440843671441774
1370 0.440625256291648 0.0432990898112337 0.306724974655946 0.0906011918244685 0 0.440625256291648
1380 0.440407964082792 0.0437147744579734 0.307513068397574 0.0891801212272437 0 0.440407964082791
1390 0.440191785694851 0.0441303754953021 0.308286588366425 0.0877748218331236 0 0.44019178569485
1400 0.439976712018596 0.0445458909815439 0.309045667261952 0.0863851537751001 0 0.439976712018596
1410 0.439762733150696 0.0449613219390581 0.309790433228675 0.0850109779829631 0 0.439762733150696
1420 0.439549841306868 0.0453766631431862 0.310521018011359 0.0836521601523232 0 0.439549841306868
1430 0.439338027884298 0.0457919123530222 0.311237549027423 0.0823085665038531 0 0.439338027884298
1440 0.439127284465263 0.0462070670464795 0.311940152647833 0.0809800647709502 0 0.439127284465263
1450 0.438917602581491 0.0466221254036239 0.312628952311436 0.0796665248664306 0 0.438917602581491
1460 0.438708973787445 0.047037085740404 0.313304070451614 0.0783678175954265 0 0.438708973787445
1470 0.438501389781314 0.0474519464756628 0.313965627036148 0.0770838162695032 0 0.438501389781314
1480 0.438294842225595 0.0478667063106975 0.314613741060234 0.0758143948546633 0 0.438294842225595
1490 0.438089323235239 0.0482813631979058 0.315248529277766 0.074559430759567 0 0.438089323235239
1500 0.437884824884554 0.0486959153414541 0.315870107694613 0.0733188018484869 0 0.437884824884554
1510 0.437681339066706 0.0491103618918775 0.316478589887018 0.0720923872878106 0 0.437681339066706
1520 0.437478857926716 0.0495247015518446 0.317074088343141 0.0708800680317303 0 0.437478857926716
1530 0.437277373561739 0.0499389335297977 0.317656713593349 0.0696817264385921 0 0.437277373561739
1540 0.437076878271982 0.0503530567224081 0.318226575037053 0.0684972465125212 0 0.437076878271982
1550 0.436877364629293 0.0507670694908236 0.318783781170107 0.067326513968362 0 0.436877364629293
1560 0.436678825016339 0.0511809710801582 0.319328438488115 0.066169415448066 0 0.436678825016339
1570 0.436481251990724 0.0515947605645857 0.319860652009781 0.0650258394163574 0 0.436481251990724
1580 0.436284638262365 0.0520084368018543 0.320380525815688 0.0638956756448236 0 0.436284638262366
1590 0.436088976527405 0.0524219989996761 0.32088816237117 0.0627788151565587 0 0.436088976527405
1600 0.435894259566785 0.0528354463335026 0.321383663165252 0.0616751500680304 0 0.435894259566785
1610 0.435700480404787 0.0532487775788413 0.321867128466958 0.0605845743589876 0 0.435700480404787
1620 0.435507631927548 0.0536619921930414 0.322338656897719 0.0595069828367873 0 0.435507631927548
1630 0.435315707288905 0.0540750890725945 0.322798346358803 0.0584422718575077 0 0.435315707288905
1640 0.435124699525443 0.0544880677104212 0.323246293261923 0.0573903385530991 0 0.435124699525443
1650 0.434934601875669 0.0549009272854378 0.323682592914532 0.0563510816756992 0 0.434934601875669
1660 0.434745407744692 0.0553136667064795 0.324107339769578 0.0553244012686353 0 0.434745407744693
1670 0.434557110017809 0.0557262868402225 0.324520625207785 0.054310197969802 0 0.434557110017809
1680 0.434369702403047 0.056138785997629 0.324922542678042 0.0533083737273764 0 0.434369702403047
1690 0.434183176371174 0.0565511701809148 0.32531317618982 0.0523188300004393 0 0.434183176371174
1700 0.433997527391334 0.0569634325555453 0.325692621945697 0.0513414728900919 0 0.433997527391334
1710 0.433812749451541 0.0573755714112144 0.32606096973242 0.0503762083079063 0 0.43381274945154
1720 0.433628836364504 0.0577875858477775 0.326418307529282 0.0494229429874447 0 0.433628836364504
1730 0.433445781923718 0.0581994751475407 0.326764722635658 0.048481584140519 0 0.433445781923718
1740 0.433263579886109 0.0586112390431259 0.327100300526251 0.0475520403167324 0 0.433263579886109
1750 0.433082224084558 0.0590228771889987 0.327425126054812 0.0466342208407476 0 0.433082224084559
1760 0.432901708432193 0.0594343891539749 0.327739283434843 0.0457280358433745 0 0.432901708432193
1770 0.432722027119511 0.0598457739462246 0.328042856028359 0.0448333971449276 0 0.432722027119511
1780 0.432543174409041 0.0602570305393375 0.328335926405016 0.0439502174646884 0 0.432543174409041
1790 0.432365144606493 0.0606681579351838 0.328618576407274 0.0430784102640361 0 0.432365144606494
1800 0.432187932101585 0.0610791550123792 0.328890887380175 0.0422178897090301 0 0.432187932101585
1810 0.432011531209591 0.0614900211651439 0.32915293901837 0.0413685710260772 0 0.432011531209591
1820 0.431835935594994 0.0619007580086444 0.329404808354879 0.0405303692314713 0 0.431835935594994
1830 0.431661139868729 0.0623113643762961 0.329646573987351 0.0397032015050819 0 0.431661139868729
1840 0.431487138399997 0.0627218400540741 0.329878312868175 0.0388869854777481 0 0.431487138399997
1850 0.431313925653634 0.0631321846454273 0.330100101600704 0.0380816394075022 0 0.431313925653634
1860 0.431141496344355 0.0635423970924848 0.330312016825194 0.0372870824266764 0 0.431141496344355
1870 0.430969843028812 0.063952483823277 0.330514125732306 0.0365032334732286 0 0.430969843028812
1880 0.430798961837283 0.0643624393859325 0.330706508503889 0.0357300139474611 0 0.430798961837283
1890 0.430628847958432 0.0647722618067328 0.330889240108421 0.0349673460432787 0 0.430628847958432
1900 0.430459495915328 0.0651819514145952 0.331062392631777 0.034215151868956 0 0.430459495915328
1910 0.430290900853697 0.0655915065984029 0.331226039755012 0.033473354500282 0 0.430290900853697
1920 0.430123057763199 0.0660009265257128 0.331380253254683 0.0327418779828034 0 0.430123057763199
1930 0.429955961533266 0.0664102108269541 0.331525103875672 0.0320206468306393 0 0.429955961533266
1940 0.429789606938626 0.0668193595133978 0.331660661948321 0.0313095854769068 0 0.429789606938626
1950 0.429623988885572 0.0672283725117359 0.331786996465892 0.0306086199079445 0 0.429623988885572
1960 0.429459103198818 0.0676372467833704 0.331904179308414 0.0299176771070336 0 0.429459103198817
1970 0.429294944202043 0.0680459843449261 0.332012276563166 0.0292366832939512 0 0.429294944202043
1980 0.429131506707577 0.0684545857985981 0.332111355013262 0.0285655658957173 0 0.429131506707577
1990 0.428968787144363 0.0688630465265093 0.332201486525793 0.0279042540920603 0 0.428968787144363
2000 0.428806779452763 0.0692713702492374 0.33228273358358 0.0272526756199457 0 0.428806779452763
2010 0.42864547958226 0.0696795542481675 0.332355164739362 0.0266107605947307 0 0.42864547958226
2020 0.428484883245173 0.0700875966770316 0.332418847251794 0.0259784393163471 0 0.428484883245173
2030 0.428324984958427 0.0704954996769224 0.332473843964522 0.0253556413169829 0 0.428324984958427
2040 0.428165780984084 0.0709032598415467 0.332520222758224 0.0247422983843134 0 0.428165780984084
2050 0.428007266980916 0.0713108759054014 0.332558048624407 0.0241383424511075 0 0.428007266980916
2060 0.427849437651967 0.0717183498262314 0.332587382843043 0.0235437049826919 0 0.427849437651967
2070 0.427692288529164 0.0721256809215442 0.33260828911432 0.0229583184933 0 0.427692288529164
2080 0.427535815412773 0.0725328677090307 0.332620831639374 0.0223821160643689 0 0.427535815412773
2090 0.427380013667213 0.072939910302017 0.332625072279799 0.0218150310853972 0 0.427380013667214
2100 0.427224879289353 0.0733468068680316 0.332621074390164 0.0212569980311571 0 0.427224879289353
2110 0.427070407575773 0.0737535578816815 0.33260889888685 0.0207079508072421 0 0.427070407575773
2120 0.42691659425079 0.0741601625828246 0.332588607278011 0.0201678243899541 0 0.42691659425079
2130 0.42676343505056 0.0745666202018714 0.332560260960893 0.0196365538877951 0 0.42676343505056
2140 0.426610925641703 0.0749729303410152 0.332523920356386 0.0191140749443021 0 0.426610925641703
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8000 0.380809155967371 0.230234852011776 0.150574303955595 0 0 0.380809155967371

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@ -0,0 +1,8 @@
cd CFD/
rm -r 0
rm -r constant/polyMesh
m4 system/blockMeshDict.m4 > system/blockMeshDict
blockMesh
cp -r orig.0 0
decomposePar
./decomposeParDB.sh

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@ -0,0 +1,27 @@
#!/bin/bash
#===================================================================#
# CFD-DEM run script for ore reduction testcase
# Thomas Lichtenegger - January 2023
#===================================================================#
#- 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="run_parallel_rcfdemSolverRhoSteadyPimpleChem_reductionTest_CFDDEM"
logfileName="log_$headerText"
solverName="rcfdemSolverRhoSteadyPimpleChem"
nrProcs="8"
machineFileName="none" # yourMachinefileName | none
debugMode="off" # on | off| strict
#--------------------------------------------------------------------------------#
#- call function to run a parallel CFD-DEM case
parCFDDEMrun $logpath $logfileName $casePath $headerText $solverName $nrProcs $machineFileName $debugMode

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#!/bin/bash
#===================================================================#
# DEM run script for ore reduction testcase
# Thomas Lichtenegger - January 2023
#===================================================================#
#- 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=8
machineFileName="none"
debugMode="off"
#--------------------------------------------------------------------------------#
#- call function to run DEM case
parDEMrun $logpath $logfileName $casePath $headerText $solverName $nrProcs $machineFileName $debugMode